(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]pent

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]pent Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1,4-dioxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-keto-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]glutaric acid Formula: C68H118N18O20S MolecularWeight: 1539.83812

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCSC)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C68H118N18O20S/c1-14-37(12)54(85-55(93)38(69)25-28-107-13)65(103)83-52(35(8)9)64(102)82-51(34(6)7)63(101)77-39(17-15-26-74-68(72)73)56(94)79-44(30-33(4)5)60(98)80-43(29-32(2)3)59(97)75-40(19-22-47(70)87)57(95)81-45(31-48(71)88)61(99)76-41(20-23-49(89)90)58(96)84-53(36(10)11)66(104)86-27-16-18-46(86)62(100)78-42(67(105)106)21-24-50(91)92/h32-46,51-54H,14-31,69H2,1-13H3,(H2,70,87)(H2,71,88)(H,75,97)(H,76,99)(H,77,101)(H,78,100)(H,79,94)(H,80,98)(H,81,95)(H,82,102)(H,83,103)(H,84,96)(H,85,93)(H,89,90)(H,91,92)(H,105,106)(H4,72,73,74)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-,53-,54-/m0/s1