(2S)-2-[[(3R)-4-azanyl-3-[[16-[[1-[[(2R)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(3R)-4-azanyl-3-[[16-[[1-[[(2R)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(3R)-4-amino-3-[[16-[1-[[(1R)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentylamino]-16-oxo-hexadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,16-dioxohexadecyl]amino]-1,4-dioxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(3R)-4-amino-3-[[16-[1-[[(1R)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentylamino]-16-keto-hexadecanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid Formula: C50H77N7O9 MolecularWeight: 920.18788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H77N7O9/c1-4-6-29-38(48(63)57-45(35(3)5-2)49(64)56-39(46(51)61)32-36-25-19-17-20-26-36)53-42(58)30-23-15-13-11-9-7-8-10-12-14-16-24-31-43(59)54-40(47(52)62)34-44(60)55-41(50(65)66)33-37-27-21-18-22-28-37/h17-22,25-28,35,38-41,45H,4-16,23-24,29-34H2,1-3H3,(H2,51,61)(H2,52,62)(H,53,58)(H,54,59)(H,55,60)(H,56,64)(H,57,63)(H,65,66)/t35?,38?,39-,40+,41-,45+/m0/s1