3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C27H34ClN3O3 — CID 154015844

IUPAC3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1C(Nc2ccc(Cl)cn2)C(c2ccccc2)N(C(=O)C2CCCCC2)C1C(=O)O
InChIInChI=1S/C27H34ClN3O3/c1-27(2,3)21-22(30-20-15-14-19(28)16-29-20)23(17-10-6-4-7-11-17)31(24(21)26(33)34)25(32)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,21-24H,5,8-9,12-13H2,1-3H3,(H,29,30)(H,33,34)
InChIKeyUPQUNFJYNAGMBN-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.79
Rot. Bonds5

About 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154015844) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID154015844
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1C(Nc2ccc(Cl)cn2)C(c2ccccc2)N(C(=O)C2CCCCC2)C1C(=O)O
InChIInChI=1S/C27H34ClN3O3/c1-27(2,3)21-22(30-20-15-14-19(28)16-29-20)23(17-10-6-4-7-11-17)31(24(21)26(33)34)25(32)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,21-24H,5,8-9,12-13H2,1-3H3,(H,29,30)(H,33,34)
InChIKeyUPQUNFJYNAGMBN-UHFFFAOYSA-N
XLogP5.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid
CID 154015799
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858880
(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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858134
(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859019
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140859108
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969
3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 154015822
(2S,3S,4S,5S)-3-tert-butyl-4-[(3-cyano-4-fluorophenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858255
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858831
(2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858898

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 154015844) is 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)C1C(Nc2ccc(Cl)cn2)C(c2ccccc2)N(C(=O)C2CCCCC2)C1C(=O)O.
What is the InChIKey of 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is UPQUNFJYNAGMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-27(2,3)21-22(30-20-15-14-19(28)16-29-20)23(17-10-6-4-7-11-17)31(24(21)26(33)34)25(32)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,21-24H,5,8-9,12-13H2,1-3H3,(H,29,30)(H,33,34).
What are the key properties of 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 484.04 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).