(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butyric acid Formula: C51H75N15O16S MolecularWeight: 1186.2971

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CS)N)O

Isomeric SMILES

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

InChI

InChI=1S/C51H75N15O16S/c1-26(68)41(50(81)82)65-47(78)35(21-27-7-3-2-4-8-27)63-48(79)37-10-6-20-66(37)49(80)36(24-67)64-44(75)31(9-5-19-57-51(55)56)59-40(72)23-58-43(74)34(22-28-11-13-29(69)14-12-28)62-46(77)33(16-18-39(54)71)61-45(76)32(15-17-38(53)70)60-42(73)30(52)25-83/h2-4,7-8,11-14,26,30-37,41,67-69,83H,5-6,9-10,15-25,52H2,1H3,(H2,53,70)(H2,54,71)(H,58,74)(H,59,72)(H,60,73)(H,61,76)(H,62,77)(H,63,79)(H,64,75)(H,65,78)(H,81,82)(H4,55,56,57)/t26-,30+,31+,32+,33+,34+,35+,36+,37+,41+/m1/s1