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

C30H39ClN2O4 — CID 154015850

IUPAC3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1c(Cl)cccc1CNC1C(c2ccccc2)N(C(=O)C2CCCCC2)C(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C30H39ClN2O4/c1-30(2,3)23-24(32-18-21-16-11-17-22(31)27(21)37-4)25(19-12-7-5-8-13-19)33(26(23)29(35)36)28(34)20-14-9-6-10-15-20/h5,7-8,11-13,16-17,20,23-26,32H,6,9-10,14-15,18H2,1-4H3,(H,35,36)
InChIKeyAHSWTEKYWOCVSV-UHFFFAOYSA-N
MW527.11 g/mol
LogP6.09
Rot. Bonds7

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

3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154015850) has the molecular formula C30H39ClN2O4 and a molecular weight of 527.11 g/mol. Its IUPAC name is 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID154015850
Molecular FormulaC30H39ClN2O4
Molecular Weight527.11 g/mol
Exact Mass526.26
IUPAC Name3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1c(Cl)cccc1CNC1C(c2ccccc2)N(C(=O)C2CCCCC2)C(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C30H39ClN2O4/c1-30(2,3)23-24(32-18-21-16-11-17-22(31)27(21)37-4)25(19-12-7-5-8-13-19)33(26(23)29(35)36)28(34)20-14-9-6-10-15-20/h5,7-8,11-13,16-17,20,23-26,32H,6,9-10,14-15,18H2,1-4H3,(H,35,36)
InChIKeyAHSWTEKYWOCVSV-UHFFFAOYSA-N
XLogP6.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.11
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969
(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-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
(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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(1-methoxycyclohexyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858134
(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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858435
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,4-dimethylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140859108

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 154015850) is 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1c(Cl)cccc1CNC1C(c2ccccc2)N(C(=O)C2CCCCC2)C(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is AHSWTEKYWOCVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN2O4/c1-30(2,3)23-24(32-18-21-16-11-17-22(31)27(21)37-4)25(19-12-7-5-8-13-19)33(26(23)29(35)36)28(34)20-14-9-6-10-15-20/h5,7-8,11-13,16-17,20,23-26,32H,6,9-10,14-15,18H2,1-4H3,(H,35,36).
What are the key properties of 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 527.11 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).