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

C30H43N5O3 — CID 166040212

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

(2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040212) has the molecular formula C30H43N5O3 and a molecular weight of 521.71 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166040212
• Molecular Formula: C30H43N5O3
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.34
• IUPAC Name: (2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CN(C)c1ccncc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H]1C[C@@H](O)CN1)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H43N5O3/c1-30(2,3)20-11-13-22(14-12-20)35(29(38)25-17-23(36)18-32-25)27(24-19-31-16-15-26(24)34(4)5)28(37)33-21-9-7-6-8-10-21/h11-16,19,21,23,25,27,32,36H,6-10,17-18H2,1-5H3,(H,33,37)/t23-,25-,27?/m1/s1
• InChIKey: SROOXXQRDCPNIK-KZIPUZRUSA-N
• XLogP: 3.69
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	3.69
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-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166040212) is (2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is CN(C)c1ccncc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H]1C[C@@H](O)CN1)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is SROOXXQRDCPNIK-KZIPUZRUSA-N. The full InChI is InChI=1S/C30H43N5O3/c1-30(2,3)20-11-13-22(14-12-20)35(29(38)25-17-23(36)18-32-25)27(24-19-31-16-15-26(24)34(4)5)28(37)33-21-9-7-6-8-10-21/h11-16,19,21,23,25,27,32,36H,6-10,17-18H2,1-5H3,(H,33,37)/t23-,25-,27?/m1/s1.

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

(2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 521.71 g/mol, XLogP of 3.69, 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-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).