(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C53H67Cl2F4N7O9 — CID 146584453

About (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146584453) has the molecular formula C53H67Cl2F4N7O9 and a molecular weight of 1093.06 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• PubChem CID: 146584453
• Molecular Formula: C53H67Cl2F4N7O9
• Molecular Weight: 1093.06 g/mol
• Exact Mass: 1091.43
• IUPAC Name: (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
• SMILES: COC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C(C)(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1
• InChI: InChI=1S/C53H67Cl2F4N7O9/c1-32(46(69)62-41(30-73-10)48(71)64(9)52(25-33-12-16-36(54)17-13-33)20-11-21-65(31-52)47(70)35(22-45(67)68)26-53(57,58)59)60-27-39-40(56)23-37(55)24-43(39)74-38-18-14-34(15-19-38)42-28-61-44(63(42)8)29-66(50(2,3)4)49(72)75-51(5,6)7/h12-19,23-24,28,32,35,41,60H,11,20-22,25-27,29-31H2,1-10H3,(H,62,69)(H,67,68)/t32-,35-,41-,52+/m0/s1
• InChIKey: GVIOGSHWHBDUND-NSWMJLQRSA-N
• XLogP: 9.58
• TPSA: 184.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.06
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The IUPAC name of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146584453) is (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

What is the SMILES notation for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The canonical SMILES for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is COC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C(=O)OC(C)(C)C)C(C)(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.

What is the InChIKey of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

The InChIKey is GVIOGSHWHBDUND-NSWMJLQRSA-N. The full InChI is InChI=1S/C53H67Cl2F4N7O9/c1-32(46(69)62-41(30-73-10)48(71)64(9)52(25-33-12-16-36(54)17-13-33)20-11-21-65(31-52)47(70)35(22-45(67)68)26-53(57,58)59)60-27-39-40(56)23-37(55)24-43(39)74-38-18-14-34(15-19-38)42-28-61-44(63(42)8)29-66(50(2,3)4)49(72)75-51(5,6)7/h12-19,23-24,28,32,35,41,60H,11,20-22,25-27,29-31H2,1-10H3,(H,62,69)(H,67,68)/t32-,35-,41-,52+/m0/s1.

What are the key properties of (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?

(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 1093.06 g/mol, XLogP of 9.58, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146584453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).