(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

About (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040322) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID	166040322
Molecular Formula	C29H41N7O3
Molecular Weight	535.69 g/mol
Exact Mass	535.33
IUPAC Name	(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILES	CC(C)n1cnnc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C29H41N7O3/c1-19(2)35-18-31-33-26(35)25(27(38)32-21-9-7-6-8-10-21)36(22-13-11-20(12-14-22)29(3,4)5)28(39)24-15-23(37)16-34(24)17-30/h11-14,18-19,21,23-25,37H,6-10,15-16H2,1-5H3,(H,32,38)/t23-,24-,25?/m1/s1
InChIKey	PBGLPMIBXUPAQY-AEAWWFNXSA-N
XLogP	3.60
TPSA	127.38 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166040322) is (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)n1cnnc1C(C(=O)NC1CCCCC1)N(C(=O)[C@H]1C[C@@H](O)CN1C#N)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PBGLPMIBXUPAQY-AEAWWFNXSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-19(2)35-18-31-33-26(35)25(27(38)32-21-9-7-6-8-10-21)36(22-13-11-20(12-14-22)29(3,4)5)28(39)24-15-23(37)16-34(24)17-30/h11-14,18-19,21,23-25,37H,6-10,15-16H2,1-5H3,(H,32,38)/t23-,24-,25?/m1/s1.

What are the key properties of (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).