2-[2-[[6-azanyl-2-[[2-[[2-[[2-[[2-[[2-[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]propanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]ethanoic acid

Systemtic Name: 2-[2-[[6-azanyl-2-[[2-[[2-[[2-[[2-[[2-[2-[(2-azanyl-3-sulfanyl-propanoyl)amino]propanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]ethanoylamino]ethanoic acid Openeye Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[(2-amino-3-sulfanyl-propanoyl)amino]propanoylamino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid CAS Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-mercapto-1-oxopropyl)amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]acetic acid IUPAC Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid Traditional Name: 2-[[2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[2-[(2-amino-3-mercapto-propanoyl)amino]propanoylamino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid Formula: C46H78N14O13S MolecularWeight: 1067.26252

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(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(CCCCN)C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CS)N

Isomeric SMILES

CC(C)CC(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(CCCCN)C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CS)N

InChI

InChI=1S/C46H78N14O13S/c1-23(2)18-32(57-45(73)37(26(6)61)60-38(66)25(5)54-39(67)29(48)22-74)42(70)56-31(11-9-17-51-46(49)50)41(69)59-36(24(3)4)44(72)58-33(19-27-12-14-28(62)15-13-27)43(71)55-30(10-7-8-16-47)40(68)53-20-34(63)52-21-35(64)65/h12-15,23-26,29-33,36-37,61-62,74H,7-11,16-22,47-48H2,1-6H3,(H,52,63)(H,53,68)(H,54,67)(H,55,71)(H,56,70)(H,57,73)(H,58,72)(H,59,69)(H,60,66)(H,64,65)(H4,49,50,51)