(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]ethanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-keto-butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Formula: C48H68N12O17 MolecularWeight: 1085.12372

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)CNC(=O)C(CC(=O)N)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@H](CC(=O)N)N)O

InChI

InChI=1S/C48H68N12O17/c1-24(61)40(46(74)57-33(20-26-9-13-28(63)14-10-26)44(72)56-31(48(76)77)5-2-3-17-49)59-45(73)35-6-4-18-60(35)47(75)34(22-37(52)65)58-42(70)30(15-16-39(67)68)55-43(71)32(19-25-7-11-27(62)12-8-25)54-38(66)23-53-41(69)29(50)21-36(51)64/h7-14,24,29-35,40,61-63H,2-6,15-23,49-50H2,1H3,(H2,51,64)(H2,52,65)(H,53,69)(H,54,66)(H,55,71)(H,56,72)(H,57,74)(H,58,70)(H,59,73)(H,67,68)(H,76,77)/t24-,29+,30+,31+,32+,33+,34+,35+,40+/m1/s1