(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[16-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,16-dioxohexadecyl]amino]-3-(4-aminophenyl)-1-oxopropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[16-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-keto-hexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenyl-propionic acid Formula: C53H77N7O9 MolecularWeight: 956.21998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)NC(CC2=CC=C(C=C2)N)C(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC=C(C=C2)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C53H77N7O9/c1-4-36(2)47(51(66)57-42(49(55)64)33-38-23-17-15-18-24-38)60-52(67)48(37(3)61)59-46(63)28-22-14-12-10-8-6-5-7-9-11-13-21-27-45(62)56-43(34-40-29-31-41(54)32-30-40)50(65)58-44(53(68)69)35-39-25-19-16-20-26-39/h15-20,23-26,29-32,36-37,42-44,47-48,61H,4-14,21-22,27-28,33-35,54H2,1-3H3,(H2,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,60,67)(H,68,69)/t36-,37?,42-,43-,44-,47-,48-/m0/s1