(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]-N-[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-N-[(2R)-1-amino-3-mercapto-1-oxopropan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-3-mercapto-propanoyl]amino]-4-(methylthio)butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]-N-[(1R)-2-amino-2-keto-1-(mercaptomethyl)ethyl]pyrrolidine-2-carboxamide Formula: C62H107N21O13S3 MolecularWeight: 1450.84088

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2C(=O)NC(CS)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C

Isomeric SMILES

CCCC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C

InChI

InChI=1S/C62H107N21O13S3/c1-8-9-14-39(75-54(91)43(29-33(2)3)78-52(89)41(23-28-99-7)76-56(93)46(32-98)81-50(87)38(73-35(6)84)15-10-24-70-60(64)65)51(88)74-40(16-11-25-71-61(66)67)53(90)82-48(34(4)5)58(95)79-44(30-36-19-21-37(85)22-20-36)55(92)77-42(17-12-26-72-62(68)69)59(96)83-27-13-18-47(83)57(94)80-45(31-97)49(63)86/h19-22,33-34,38-48,85,97-98H,8-18,23-32H2,1-7H3,(H2,63,86)(H,73,84)(H,74,88)(H,75,91)(H,76,93)(H,77,92)(H,78,89)(H,79,95)(H,80,94)(H,81,87)(H,82,90)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t38-,39+,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1