(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]propanoyl]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]propanoyl]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]propanoyl]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-oxopropyl]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]propanoyl]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]propanoyl]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: C59H101N21O13S3 MolecularWeight: 1408.76114

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)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(CCSC)NC(=O)C(CS)NC(=O)C(CCCN=C(N)N)NC(=O)C

Isomeric SMILES

C[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/C59H101N21O13S3/c1-30(2)26-40(75-49(86)38(20-25-96-7)73-53(90)43(29-95)78-48(85)36(71-33(6)81)12-8-21-67-57(61)62)51(88)70-32(5)47(84)72-37(13-9-22-68-58(63)64)50(87)79-45(31(3)4)55(92)76-41(27-34-16-18-35(82)19-17-34)52(89)74-39(14-10-23-69-59(65)66)56(93)80-24-11-15-44(80)54(91)77-42(28-94)46(60)83/h16-19,30-32,36-45,82,94-95H,8-15,20-29H2,1-7H3,(H2,60,83)(H,70,88)(H,71,81)(H,72,84)(H,73,90)(H,74,89)(H,75,86)(H,76,92)(H,77,91)(H,78,85)(H,79,87)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t32-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1