N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide

C22H26ClN3O2 — CID 120746749

IUPACN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H26ClN3O2/c1-14(2)10-21(27)25-16-8-9-19(23)17(11-16)22(28)26-12-18(20(24)13-26)15-6-4-3-5-7-15/h3-9,11,14,18,20H,10,12-13,24H2,1-2H3,(H,25,27)/t18-,20+/m0/s1
InChIKeyYVYHSYKRQLNESO-AZUAARDMSA-N
MW399.92 g/mol
LogP3.89
Rot. Bonds5

About N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide (PubChem CID 120746749) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
PubChem CID120746749
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C22H26ClN3O2/c1-14(2)10-21(27)25-16-8-9-19(23)17(11-16)22(28)26-12-18(20(24)13-26)15-6-4-3-5-7-15/h3-9,11,14,18,20H,10,12-13,24H2,1-2H3,(H,25,27)/t18-,20+/m0/s1
InChIKeyYVYHSYKRQLNESO-AZUAARDMSA-N
XLogP3.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 120746748
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 120748171
N-[4-chloro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]-3-methylbutanamide
CID 111459517
1-[2-chloro-5-(3-methylbutanoylamino)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251374
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120748435
N-[4-chloro-3-(1,4-diazepane-1-carbonyl)phenyl]-3-methylbutanamide;hydrochloride
CID 119415161
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120746328
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 120747193
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
N-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide;hydrochloride
CID 119435206
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
N-(3-aminobutyl)-2-chloro-5-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119495881

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide (CID 120746749) is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(Cl)c(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide?
The InChIKey is YVYHSYKRQLNESO-AZUAARDMSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(2)10-21(27)25-16-8-9-19(23)17(11-16)22(28)26-12-18(20(24)13-26)15-6-4-3-5-7-15/h3-9,11,14,18,20H,10,12-13,24H2,1-2H3,(H,25,27)/t18-,20+/m0/s1.
What are the key properties of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide?
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide has a molecular weight of 399.92 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-chlorophenyl]-3-methylbutanamide is sourced from PubChem (CID 120746749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).