3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid

Systemtic Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid Openeye Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid CAS Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-1-oxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-6-methyl-1-oxoheptyl]amino]-1-oxo-3-phenylpropyl]amino]methyl]benzoic acid IUPAC Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid Traditional Name: 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-3-phenyl-propanoyl]amino]methyl]benzoic acid Formula: C38H55N5O8S MolecularWeight: 741.937

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(CC(=O)NC(CC1=CC=CC=C1)C(=O)NCC2=CC=CC(=C2)C(=O)O)O)NC(=O)C

Isomeric SMILES

CCC(C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC2=CC=CC(=C2)C(=O)O)O)NC(=O)C

InChI

InChI=1S/C38H55N5O8S/c1-7-24(4)34(40-25(5)44)37(49)42-29(16-17-52-6)36(48)43-30(18-23(2)3)32(45)21-33(46)41-31(20-26-12-9-8-10-13-26)35(47)39-22-27-14-11-15-28(19-27)38(50)51/h8-15,19,23-24,29-32,34,45H,7,16-18,20-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)(H,42,49)(H,43,48)(H,50,51)/t24?,29-,30-,31-,32-,34-/m0/s1