(2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid

C43H51ClF3N5O7S — CID 172939295

About (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid

(2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid (PubChem CID 172939295) has the molecular formula C43H51ClF3N5O7S and a molecular weight of 874.42 g/mol. Its IUPAC name is (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid.

Molecular Properties

• Compound Name: (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid
• PubChem CID: 172939295
• Molecular Formula: C43H51ClF3N5O7S
• Molecular Weight: 874.42 g/mol
• Exact Mass: 873.31
• IUPAC Name: (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCCC(=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/C43H51ClF3N5O7S/c1-42(2,3)59-41(58)50-37(40(56)57)14-7-4-6-13-32(53)19-22-60-27-29-11-10-12-30(23-29)38(54)49-36-18-16-31(52-20-8-5-9-21-52)25-33(36)39(55)51-48-26-28-15-17-35(44)34(24-28)43(45,46)47/h10-12,15-18,23-26,37H,4-9,13-14,19-22,27H2,1-3H3,(H,49,54)(H,50,58)(H,51,55)(H,56,57)/b48-26+/t37-/m0/s1
• InChIKey: CSPIWHUMVQRYNQ-CFKQIPKBSA-N
• XLogP: 9.49
• TPSA: 166.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.42
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	4
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)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?

The IUPAC name of (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid (CID 172939295) is (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid.

What is the SMILES notation for (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?

The canonical SMILES for (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCCC(=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)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?

The InChIKey is CSPIWHUMVQRYNQ-CFKQIPKBSA-N. The full InChI is InChI=1S/C43H51ClF3N5O7S/c1-42(2,3)59-41(58)50-37(40(56)57)14-7-4-6-13-32(53)19-22-60-27-29-11-10-12-30(23-29)38(54)49-36-18-16-31(52-20-8-5-9-21-52)25-33(36)39(55)51-48-26-28-15-17-35(44)34(24-28)43(45,46)47/h10-12,15-18,23-26,37H,4-9,13-14,19-22,27H2,1-3H3,(H,49,54)(H,50,58)(H,51,55)(H,56,57)/b48-26+/t37-/m0/s1.

What are the key properties of (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?

(2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid has a molecular weight of 874.42 g/mol, XLogP of 9.49, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid is sourced from PubChem (CID 172939295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).