(3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic aci

Systemtic Name: (3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-4-azanyl-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic aci Openeye Name: (3S)-3-amino-4-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[(1S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-keto-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-(methylthio)propyl]amino]-4-keto-butyric acid Formula: C49H82N14O14S MolecularWeight: 1123.32578

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C49H82N14O14S/c1-26(2)20-33(59-45(73)34(21-27(3)4)60-47(75)37(25-64)63-43(71)32(16-19-78-5)56-40(68)29(51)23-39(66)67)44(72)57-30(14-9-10-17-50)41(69)61-35(24-38(52)65)46(74)58-31(15-11-18-55-49(53)54)42(70)62-36(48(76)77)22-28-12-7-6-8-13-28/h6-8,12-13,26-27,29-37,64H,9-11,14-25,50-51H2,1-5H3,(H2,52,65)(H,56,68)(H,57,72)(H,58,74)(H,59,73)(H,60,75)(H,61,69)(H,62,70)(H,63,71)(H,66,67)(H,76,77)(H4,53,54,55)/t29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1