(4S)-5-[[(2S,3R)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-5-azanyl-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S,3R)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-5-azanyl-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S,2R)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-4-amino-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-oxo-propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S,3R)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S,2R)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-4-amino-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-keto-propyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-2-hydroxy-propyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-3-methyl-butanoyl]amino]-5-keto-valeric acid Formula: C50H70N12O19 MolecularWeight: 1143.1598

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H70N12O19/c1-23(2)40(61-42(72)28(51)21-39(70)71)48(78)56-31(15-18-38(68)69)45(75)62-41(24(3)63)49(79)57-30(14-17-36(53)66)43(73)58-32(19-25-7-5-4-6-8-25)46(76)59-33(22-37(54)67)47(77)55-29(13-16-35(52)65)44(74)60-34(50(80)81)20-26-9-11-27(64)12-10-26/h4-12,23-24,28-34,40-41,63-64H,13-22,51H2,1-3H3,(H2,52,65)(H2,53,66)(H2,54,67)(H,55,77)(H,56,78)(H,57,79)(H,58,73)(H,59,76)(H,60,74)(H,61,72)(H,62,75)(H,68,69)(H,70,71)(H,80,81)/t24-,28+,29+,30+,31+,32+,33+,34+,40+,41+/m1/s1