4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C26H34N2O5 — CID 134532465

IUPAC4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CNC1CC(C(=O)O)N(C(=O)OC(C)C)C1c1ccccc1
InChIInChI=1S/C26H34N2O5/c1-16(2)19-11-12-23(32-5)20(13-19)15-27-21-14-22(25(29)30)28(26(31)33-17(3)4)24(21)18-9-7-6-8-10-18/h6-13,16-17,21-22,24,27H,14-15H2,1-5H3,(H,29,30)
InChIKeyRGZAGIOVADNVCZ-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.72
Rot. Bonds8

About 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 134532465) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID134532465
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(C)C)cc1CNC1CC(C(=O)O)N(C(=O)OC(C)C)C1c1ccccc1
InChIInChI=1S/C26H34N2O5/c1-16(2)19-11-12-23(32-5)20(13-19)15-27-21-14-22(25(29)30)28(26(31)33-17(3)4)24(21)18-9-7-6-8-10-18/h6-13,16-17,21-22,24,27H,14-15H2,1-5H3,(H,29,30)
InChIKeyRGZAGIOVADNVCZ-UHFFFAOYSA-N
XLogP4.72
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 159497901
4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532521
(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 67820435
(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride
CID 67802463
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858446
(2R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-2-carboxamide
CID 70116486
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 140859070
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858468
N-cyclopentyl-2-(2-methoxy-5-propan-2-ylphenyl)acetamide
CID 110767613
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 134532465) is 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is COc1ccc(C(C)C)cc1CNC1CC(C(=O)O)N(C(=O)OC(C)C)C1c1ccccc1.
What is the InChIKey of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is RGZAGIOVADNVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-16(2)19-11-12-23(32-5)20(13-19)15-27-21-14-22(25(29)30)28(26(31)33-17(3)4)24(21)18-9-7-6-8-10-18/h6-13,16-17,21-22,24,27H,14-15H2,1-5H3,(H,29,30).
What are the key properties of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134532465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).