(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C32H42ClF2N3O3 — CID 140857979

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]3CCCC(F)(F)C3)[C@H]2c2ccccc2)c(Cl)n1
InChIInChI=1S/C32H42ClF2N3O3/c1-30(2,3)22-15-14-21(27(33)37-22)18-36-24-23(31(4,5)6)26(29(40)41)38(25(24)19-11-8-7-9-12-19)28(39)20-13-10-16-32(34,35)17-20/h7-9,11-12,14-15,20,23-26,36H,10,13,16-18H2,1-6H3,(H,40,41)/t20-,23+,24+,25+,26+/m1/s1
InChIKeyMXLZUZPDCZUSIJ-GWCXRDAXSA-N
MW590.16 g/mol
LogP7.02
Rot. Bonds6

About (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857979) has the molecular formula C32H42ClF2N3O3 and a molecular weight of 590.16 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140857979
Molecular FormulaC32H42ClF2N3O3
Molecular Weight590.16 g/mol
Exact Mass589.29
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]3CCCC(F)(F)C3)[C@H]2c2ccccc2)c(Cl)n1
InChIInChI=1S/C32H42ClF2N3O3/c1-30(2,3)22-15-14-21(27(33)37-22)18-36-24-23(31(4,5)6)26(29(40)41)38(25(24)19-11-8-7-9-12-19)28(39)20-13-10-16-32(34,35)17-20/h7-9,11-12,14-15,20,23-26,36H,10,13,16-18H2,1-6H3,(H,40,41)/t20-,23+,24+,25+,26+/m1/s1
InChIKeyMXLZUZPDCZUSIJ-GWCXRDAXSA-N
XLogP7.02
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 140857979) is (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]3CCCC(F)(F)C3)[C@H]2c2ccccc2)c(Cl)n1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is MXLZUZPDCZUSIJ-GWCXRDAXSA-N. The full InChI is InChI=1S/C32H42ClF2N3O3/c1-30(2,3)22-15-14-21(27(33)37-22)18-36-24-23(31(4,5)6)26(29(40)41)38(25(24)19-11-8-7-9-12-19)28(39)20-13-10-16-32(34,35)17-20/h7-9,11-12,14-15,20,23-26,36H,10,13,16-18H2,1-6H3,(H,40,41)/t20-,23+,24+,25+,26+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 590.16 g/mol, XLogP of 7.02, 6 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-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).