[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate

C35H36ClF6N3O6 — CID 87535284

About [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate

[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 87535284) has the molecular formula C35H36ClF6N3O6 and a molecular weight of 744.13 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 87535284
• Molecular Formula: C35H36ClF6N3O6
• Molecular Weight: 744.13 g/mol
• Exact Mass: 743.22
• IUPAC Name: [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C35H36ClF6N3O6/c1-19(2)13-26(45-32(49)51-33(3,4)5)30(47)44-27(14-20-9-7-6-8-10-20)31(48)50-28-12-11-23(36)18-25(28)29(46)43-24-16-21(34(37,38)39)15-22(17-24)35(40,41)42/h6-12,15-19,26-27H,13-14H2,1-5H3,(H,43,46)(H,44,47)(H,45,49)/t26-,27?/m0/s1
• InChIKey: VJKBOEGIHYNEGJ-QBHOUYDASA-N
• XLogP: 8.20
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.13
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate (CID 87535284) is [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?

The InChIKey is VJKBOEGIHYNEGJ-QBHOUYDASA-N. The full InChI is InChI=1S/C35H36ClF6N3O6/c1-19(2)13-26(45-32(49)51-33(3,4)5)30(47)44-27(14-20-9-7-6-8-10-20)31(48)50-28-12-11-23(36)18-25(28)29(46)43-24-16-21(34(37,38)39)15-22(17-24)35(40,41)42/h6-12,15-19,26-27H,13-14H2,1-5H3,(H,43,46)(H,44,47)(H,45,49)/t26-,27?/m0/s1.

What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate?

[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 744.13 g/mol, XLogP of 8.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 87535284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).