(2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidine

Systemtic Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-azanyl-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidine Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]-N-[2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-amino-4-(methylthio)-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-guanidino-pentanoyl]-N-[2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1S)-1-carbamoyl-3-(methylthio)propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]pyrrolidine-2-carboxamide Formula: C59H92N18O12S MolecularWeight: 1277.54018

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N)N

InChI

InChI=1S/C59H92N18O12S/c1-33(2)29-42(74-53(85)43(30-37-19-21-38(78)22-20-37)70-47(79)32-68-54(86)45-17-11-26-76(45)56(88)41(73-49(81)34(3)60)16-10-25-67-59(64)65)52(84)69-35(4)50(82)75-44(31-36-13-7-6-8-14-36)57(89)77-27-12-18-46(77)55(87)72-40(15-9-24-66-58(62)63)51(83)71-39(48(61)80)23-28-90-5/h6-8,13-14,19-22,33-35,39-46,78H,9-12,15-18,23-32,60H2,1-5H3,(H2,61,80)(H,68,86)(H,69,84)(H,70,79)(H,71,83)(H,72,87)(H,73,81)(H,74,85)(H,75,82)(H4,62,63,66)(H4,64,65,67)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1