(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-4-oxidany

Systemtic Name: (2S)-4-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-4-oxidany Openeye Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxo-butanoic acid CAS Name: (2S)-4-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amin IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid Traditional Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]propanoyl]amino]-4-keto-butyric acid Formula: C63H102N18O21S MolecularWeight: 1479.65698

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)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)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)O)N

InChI

InChI=1S/C63H102N18O21S/c1-11-29(6)45(65)57(96)77-41(26-103)55(94)73-37(24-44(86)87)53(92)69-32(9)51(90)78-47(28(4)5)59(98)80-48(33(10)83)60(99)71-31(8)50(89)76-40(25-82)54(93)72-36(14-12-20-68-63(66)67)52(91)79-46(27(2)3)58(97)74-38(22-34-16-18-35(84)19-17-34)61(100)81-21-13-15-42(81)56(95)70-30(7)49(88)75-39(62(101)102)23-43(64)85/h16-19,27-33,36-42,45-48,82-84,103H,11-15,20-26,65H2,1-10H3,(H2,64,85)(H,69,92)(H,70,95)(H,71,99)(H,72,93)(H,73,94)(H,74,97)(H,75,88)(H,76,89)(H,77,96)(H,78,90)(H,79,91)(H,80,98)(H,86,87)(H,101,102)(H4,66,67,68)/t29-,30-,31-,32-,33+,36-,37-,38-,39-,40-,41-,42-,45-,46-,47-,48-/m0/s1