(2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

About (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858092) has the molecular formula C32H37ClFN3O3 and a molecular weight of 566.12 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID	140858092
Molecular Formula	C32H37ClFN3O3
Molecular Weight	566.12 g/mol
Exact Mass	565.25
IUPAC Name	(2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILES	Cc1c(N[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)c(Cl)nc2ccc(F)cc12
InChI	InChI=1S/C32H37ClFN3O3/c1-18-22-17-21(34)15-16-23(22)35-29(33)25(18)36-26-24(32(2,3)4)28(31(39)40)37(27(26)19-11-7-5-8-12-19)30(38)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24,26-28,36H,6,9-10,13-14H2,1-4H3,(H,39,40)/t24-,26-,27-,28-/m0/s1
InChIKey	WGCFQPNEDXPPIW-VNNZRSTGSA-N
XLogP	7.40
TPSA	82.53 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.12
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858092) is (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is Cc1c(N[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)c(Cl)nc2ccc(F)cc12.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is WGCFQPNEDXPPIW-VNNZRSTGSA-N. The full InChI is InChI=1S/C32H37ClFN3O3/c1-18-22-17-21(34)15-16-23(22)35-29(33)25(18)36-26-24(32(2,3)4)28(31(39)40)37(27(26)19-11-7-5-8-12-19)30(38)20-13-9-6-10-14-20/h5,7-8,11-12,15-17,20,24,26-28,36H,6,9-10,13-14H2,1-4H3,(H,39,40)/t24-,26-,27-,28-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 566.12 g/mol, XLogP of 7.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(2-chloro-6-fluoro-4-methylquinolin-3-yl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).