(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-valeric acid Formula: C53H85N11O18S MolecularWeight: 1196.3699

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)N

InChI

InChI=1S/C53H85N11O18S/c1-10-25(6)40(55)49(77)64-43(28(9)65)52(80)63-42(27(8)12-3)51(79)61-36(23-83)48(76)56-31(17-18-37(54)67)44(72)57-32(20-29-13-15-30(66)16-14-29)47(75)62-41(26(7)11-2)50(78)59-34(22-39(70)71)45(73)58-33(21-38(68)69)46(74)60-35(53(81)82)19-24(4)5/h13-16,24-28,31-36,40-43,65-66,83H,10-12,17-23,55H2,1-9H3,(H2,54,67)(H,56,76)(H,57,72)(H,58,73)(H,59,78)(H,60,74)(H,61,79)(H,62,75)(H,63,80)(H,64,77)(H,68,69)(H,70,71)(H,81,82)/t25-,26-,27-,28+,31-,32-,33-,34-,35-,36-,40-,41-,42-,43-/m0/s1