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

C28H38N4O5 — CID 154015799

IUPAC3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC2C(c3ccccc3)N(C(=O)C3CCCCC3)C(C(=O)O)C2C(C)(C)C)nc(OC)n1
InChIInChI=1S/C28H38N4O5/c1-28(2,3)21-22(29-19-16-20(36-4)31-27(30-19)37-5)23(17-12-8-6-9-13-17)32(24(21)26(34)35)25(33)18-14-10-7-11-15-18/h6,8-9,12-13,16,18,21-24H,7,10-11,14-15H2,1-5H3,(H,34,35)(H,29,30,31)
InChIKeyPGPZJGNVIZEEMA-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.55
Rot. Bonds7

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

3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154015799) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID154015799
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(NC2C(c3ccccc3)N(C(=O)C3CCCCC3)C(C(=O)O)C2C(C)(C)C)nc(OC)n1
InChIInChI=1S/C28H38N4O5/c1-28(2,3)21-22(29-19-16-20(36-4)31-27(30-19)37-5)23(17-12-8-6-9-13-17)32(24(21)26(34)35)25(33)18-14-10-7-11-15-18/h6,8-9,12-13,16,18,21-24H,7,10-11,14-15H2,1-5H3,(H,34,35)(H,29,30,31)
InChIKeyPGPZJGNVIZEEMA-UHFFFAOYSA-N
XLogP4.55
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-tert-butyl-4-[(5-chloro-2-pyridinyl)amino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015844
(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-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969
(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-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(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-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858831
3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015850
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858435
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid (CID 154015799) is 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid is COc1cc(NC2C(c3ccccc3)N(C(=O)C3CCCCC3)C(C(=O)O)C2C(C)(C)C)nc(OC)n1.
What is the InChIKey of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is PGPZJGNVIZEEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-28(2,3)21-22(29-19-16-20(36-4)31-27(30-19)37-5)23(17-12-8-6-9-13-17)32(24(21)26(34)35)25(33)18-14-10-7-11-15-18/h6,8-9,12-13,16,18,21-24H,7,10-11,14-15H2,1-5H3,(H,34,35)(H,29,30,31).
What are the key properties of 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid?
3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 510.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).