(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid Formula: C50H78N12O13 MolecularWeight: 1055.22692

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C50H78N12O13/c1-25(2)21-35(57-42(67)33(51)22-30-13-10-9-11-14-30)44(69)58-36(23-31-16-18-32(65)19-17-31)45(70)56-34(15-12-20-54-50(52)53)43(68)62-41(29(8)64)48(73)60-38(26(3)4)46(71)55-24-37(66)59-40(28(7)63)47(72)61-39(27(5)6)49(74)75/h9-11,13-14,16-19,25-29,33-36,38-41,63-65H,12,15,20-24,51H2,1-8H3,(H,55,71)(H,56,70)(H,57,67)(H,58,69)(H,59,66)(H,60,73)(H,61,72)(H,62,68)(H,74,75)(H4,52,53,54)/t28-,29-,33+,34+,35+,36+,38+,39+,40+,41+/m1/s1