(3S)-3-[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]ethanoylamino]-4-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]ca

Systemtic Name: (3S)-3-[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]ethanoylamino]-4-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]ca Openeye Name: (3S)-3-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-amino-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-[(2S)-2-[[(1S)-1-[[2-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid CAS Name: (3S)-3-[[2-[[(2R)-3-(acetamidomethylthio)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-3-(acetamidomethylthio)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-4-amino-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-4-[(2S)-2-[[[(2S)-1-[[2-[[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-oxomethyl]-1-pyrrolidin IUPAC Name: (3S)-3-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-amino-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid Traditional Name: (3S)-3-[[2-[[(2R)-3-(acetamidomethylthio)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2R)-3-(acetamidomethylthio)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]-4-amino-4-keto-butanoyl]prolyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-[(2S)-2-[[(1S)-1-[[2-[[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidino]-4-keto-butyric acid Formula: C62H96N18O20S4 MolecularWeight: 1541.79424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCC(=O)NC(CS)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CSCNC(=O)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CSCNC(=O)C)NC(=O)C(CC3=CC=C(C=C3)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CSCNC(=O)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CSCNC(=O)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C62H96N18O20S4/c1-29(2)49(59(97)67-22-47(86)72-39(23-101)51(65)89)77-57(95)43-10-9-17-80(43)62(100)38(20-48(87)88)71-46(85)21-66-54(92)41(25-103-27-68-32(6)81)75-52(90)31(5)70-60(98)50(30(3)4)78-58(96)44-11-8-16-79(44)61(99)37(19-45(64)84)73-55(93)40(24-102)74-56(94)42(26-104-28-69-33(7)82)76-53(91)36(63)18-34-12-14-35(83)15-13-34/h12-15,29-31,36-44,49-50,83,101-102H,8-11,16-28,63H2,1-7H3,(H2,64,84)(H2,65,89)(H,66,92)(H,67,97)(H,68,81)(H,69,82)(H,70,98)(H,71,85)(H,72,86)(H,73,93)(H,74,94)(H,75,90)(H,76,91)(H,77,95)(H,78,96)(H,87,88)/t31-,36-,37-,38-,39-,40-,41-,42-,43-,44-,49-,50-/m0/s1