(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]-3-[3,4-bis(fluoranyl)phenyl]-1-oxidanylidene-propan-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]-3-[3,4-bis(fluoranyl)phenyl]-1-oxidanylidene-propan-2-yl]amino]-16-oxidanylidene-hexadecanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[2-[[(1R)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-[(3,4-difluorophenyl)methyl]-2-oxo-ethyl]amino]-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]-3-(3,4-difluorophenyl)-1-oxopropan-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]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(3R)-4-amino-3-[[16-[[2-[[(1R)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(3,4-difluorobenzyl)-2-keto-ethyl]amino]-16-keto-hexadecanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid Formula: C53H73F2N7O9 MolecularWeight: 990.185026

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C53H73F2N7O9/c1-3-35(2)48(52(69)61-41(49(56)66)31-36-22-16-14-17-23-36)62-51(68)43(33-38-28-29-39(54)40(55)30-38)59-46(64)27-21-13-11-9-7-5-4-6-8-10-12-20-26-45(63)58-42(50(57)67)34-47(65)60-44(53(70)71)32-37-24-18-15-19-25-37/h14-19,22-25,28-30,35,41-44,48H,3-13,20-21,26-27,31-34H2,1-2H3,(H2,56,66)(H2,57,67)(H,58,63)(H,59,64)(H,60,65)(H,61,69)(H,62,68)(H,70,71)/t35?,41-,42+,43?,44-,48+/m0/s1