(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide

C28H31N3O2 — CID 92579902

IUPAC(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C28H31N3O2/c1-20(2)30-27(33)28(15-16-31(19-28)26(32)23-11-13-25(29)14-12-23)18-21-7-6-10-24(17-21)22-8-4-3-5-9-22/h3-14,17,20H,15-16,18-19,29H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyHGHHBWQORDUYTK-MUUNZHRXSA-N
MW441.58 g/mol
LogP4.54
Rot. Bonds6

About (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide

(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 92579902) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID92579902
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C28H31N3O2/c1-20(2)30-27(33)28(15-16-31(19-28)26(32)23-11-13-25(29)14-12-23)18-21-7-6-10-24(17-21)22-8-4-3-5-9-22/h3-14,17,20H,15-16,18-19,29H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyHGHHBWQORDUYTK-MUUNZHRXSA-N
XLogP4.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401
3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110229728
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579643
(3R)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579911
(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579910
N-propan-2-yl-1-(1H-pyrazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229653
1-(2-methoxyacetyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 110243852
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
(3R)-N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579676
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
1-(2-imidazol-1-ylpropanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229655

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide (CID 92579902) is (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1.
What is the InChIKey of (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is HGHHBWQORDUYTK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20(2)30-27(33)28(15-16-31(19-28)26(32)23-11-13-25(29)14-12-23)18-21-7-6-10-24(17-21)22-8-4-3-5-9-22/h3-14,17,20H,15-16,18-19,29H2,1-2H3,(H,30,33)/t28-/m1/s1.
What are the key properties of (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide?
(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92579902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).