N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide

C29H36ClN5O3 — CID 166040984

About N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040984) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166040984
• Molecular Formula: C29H36ClN5O3
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cncc(Cl)c2)cc1
• InChI: InChI=1S/C29H36ClN5O3/c1-29(2,3)20-9-11-23(12-10-20)35(28(38)25-14-24(36)17-34(25)18-31)26(19-13-21(30)16-32-15-19)27(37)33-22-7-5-4-6-8-22/h9-13,15-16,22,24-26,36H,4-8,14,17H2,1-3H3,(H,33,37)
• InChIKey: CBWQHUMHEKZHSC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide (CID 166040984) is N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cncc(Cl)c2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CBWQHUMHEKZHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O3/c1-29(2,3)20-9-11-23(12-10-20)35(28(38)25-14-24(36)17-34(25)18-31)26(19-13-21(30)16-32-15-19)27(37)33-22-7-5-4-6-8-22/h9-13,15-16,22,24-26,36H,4-8,14,17H2,1-3H3,(H,33,37).

What are the key properties of N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).