(2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

C29H40N4O4 — CID 156894553

About (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156894553) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156894553
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: COc1cncc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H]2C[C@@H](O)CN2)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C29H40N4O4/c1-29(2,3)20-10-12-22(13-11-20)33(28(36)25-15-23(34)17-31-25)26(19-14-24(37-4)18-30-16-19)27(35)32-21-8-6-5-7-9-21/h10-14,16,18,21,23,25-26,31,34H,5-9,15,17H2,1-4H3,(H,32,35)/t23-,25-,26-/m1/s1
• InChIKey: LGBXVGZFSBZABK-LGPLSSKUSA-N
• XLogP: 3.63
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156894553) is (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is COc1cncc([C@H](C(=O)NC2CCCCC2)N(C(=O)[C@H]2C[C@@H](O)CN2)c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is LGBXVGZFSBZABK-LGPLSSKUSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-29(2,3)20-10-12-22(13-11-20)33(28(36)25-15-23(34)17-31-25)26(19-14-24(37-4)18-30-16-19)27(35)32-21-8-6-5-7-9-21/h10-14,16,18,21,23,25-26,31,34H,5-9,15,17H2,1-4H3,(H,32,35)/t23-,25-,26-/m1/s1.

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

(2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-1-(5-methoxy-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156894553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).