(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C27H29N3O2 — CID 92592401

IUPAC(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C27H29N3O2/c1-2-29-26(32)27(15-16-30(19-27)25(31)22-11-13-24(28)14-12-22)18-20-7-6-10-23(17-20)21-8-4-3-5-9-21/h3-14,17H,2,15-16,18-19,28H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyXKEHOOUEKHPDPR-HHHXNRCGSA-N
MW427.55 g/mol
LogP4.15
Rot. Bonds6

About (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592401) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592401
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C27H29N3O2/c1-2-29-26(32)27(15-16-30(19-27)25(31)22-11-13-24(28)14-12-22)18-20-7-6-10-23(17-20)21-8-4-3-5-9-21/h3-14,17H,2,15-16,18-19,28H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyXKEHOOUEKHPDPR-HHHXNRCGSA-N
XLogP4.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.15
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)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579902
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
N-ethyl-1-(1-ethylpyrazole-3-carbonyl)-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110243404
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
1-benzoyl-N-ethyl-4-[(3-pyrimidin-5-ylphenyl)methyl]piperidine-4-carboxamide
CID 110084101
N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982942
N-ethyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110243848
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047
(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592440
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 92592317

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592401) is (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccc(N)cc2)C1.
What is the InChIKey of (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is XKEHOOUEKHPDPR-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-2-29-26(32)27(15-16-30(19-27)25(31)22-11-13-24(28)14-12-22)18-20-7-6-10-23(17-20)21-8-4-3-5-9-21/h3-14,17H,2,15-16,18-19,28H2,1H3,(H,29,32)/t27-/m1/s1.
What are the key properties of (3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.15, 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)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).