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

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-hydroxy-1,5-dioxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-hydroxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-guanidino-2-[[(2S)-5-hydroxy-5-keto-2-[[(2S)-prolyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]succinic acid Formula: C55H88N14O17 MolecularWeight: 1217.37082

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C3CCCN3

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3)O

InChI

InChI=1S/C55H88N14O17/c1-28(2)25-37(49(80)64-38(26-31-15-17-32(71)18-16-31)50(81)62-34(11-6-7-21-56)46(77)66-39(54(85)86)27-42(74)75)65-52(83)44(30(5)70)68-51(82)40-14-10-24-69(40)53(84)43(29(3)4)67-48(79)35(13-9-23-60-55(57)58)61-47(78)36(19-20-41(72)73)63-45(76)33-12-8-22-59-33/h15-18,28-30,33-40,43-44,59,70-71H,6-14,19-27,56H2,1-5H3,(H,61,78)(H,62,81)(H,63,76)(H,64,80)(H,65,83)(H,66,77)(H,67,79)(H,68,82)(H,72,73)(H,74,75)(H,85,86)(H4,57,58,60)/t30-,33+,34+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1