(2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C42H50ClF3N6O7S — CID 87061104

About (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 87061104) has the molecular formula C42H50ClF3N6O7S and a molecular weight of 875.41 g/mol. Its IUPAC name is (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 87061104
• Molecular Formula: C42H50ClF3N6O7S
• Molecular Weight: 875.41 g/mol
• Exact Mass: 874.31
• IUPAC Name: (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1)C(=O)O
• InChI: InChI=1S/C42H50ClF3N6O7S/c1-41(2,3)59-40(58)50-35(39(56)57)12-5-6-18-47-36(53)17-21-60-26-28-10-9-11-29(22-28)37(54)49-34-16-14-30(52-19-7-4-8-20-52)24-31(34)38(55)51-48-25-27-13-15-33(43)32(23-27)42(44,45)46/h9-11,13-16,22-25,35H,4-8,12,17-21,26H2,1-3H3,(H,47,53)(H,49,54)(H,50,58)(H,51,55)(H,56,57)/b48-25+/t35-/m0/s1
• InChIKey: MRCAVXPYDGLLBX-XVXYHHNESA-N
• XLogP: 8.25
• TPSA: 178.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.41
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 87061104) is (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1)C(=O)O.

What is the InChIKey of (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is MRCAVXPYDGLLBX-XVXYHHNESA-N. The full InChI is InChI=1S/C42H50ClF3N6O7S/c1-41(2,3)59-40(58)50-35(39(56)57)12-5-6-18-47-36(53)17-21-60-26-28-10-9-11-29(22-28)37(54)49-34-16-14-30(52-19-7-4-8-20-52)24-31(34)38(55)51-48-25-27-13-15-33(43)32(23-27)42(44,45)46/h9-11,13-16,22-25,35H,4-8,12,17-21,26H2,1-3H3,(H,47,53)(H,49,54)(H,50,58)(H,51,55)(H,56,57)/b48-25+/t35-/m0/s1.

What are the key properties of (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 875.41 g/mol, XLogP of 8.25, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 87061104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).