1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea

C17H25BrN4O2 — CID 119409965

IUPAC1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(Br)cc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C17H25BrN4O2/c1-2-3-15(16(23)22-9-8-14(19)11-22)21-17(24)20-10-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H2,20,21,24)/t14-,15?/m1/s1
InChIKeyWOGYSVXOELMTQD-GICMACPYSA-N
MW397.32 g/mol
LogP1.98
Rot. Bonds6

About 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea

1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea (PubChem CID 119409965) has the molecular formula C17H25BrN4O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea
PubChem CID119409965
Molecular FormulaC17H25BrN4O2
Molecular Weight397.32 g/mol
Exact Mass396.12
IUPAC Name1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea
SMILESCCCC(NC(=O)NCc1ccc(Br)cc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C17H25BrN4O2/c1-2-3-15(16(23)22-9-8-14(19)11-22)21-17(24)20-10-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H2,20,21,24)/t14-,15?/m1/s1
InChIKeyWOGYSVXOELMTQD-GICMACPYSA-N
XLogP1.98
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-3-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]urea;hydrochloride
CID 119541243
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]urea
CID 42933803
1-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopentan-2-yl]-3-[(4-fluorophenyl)methyl]urea;hydrochloride
CID 119647170
N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]-2-phenylacetamide
CID 119373638
2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide
CID 119430294
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
1-[2-[(4-fluorophenyl)methylcarbamoylamino]pentanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251312
1-[(4-fluorophenyl)methyl]-3-[1-oxo-1-(4-phenylpiperazin-1-yl)pentan-2-yl]urea
CID 42883941
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
(2R)-2-[(3-aminopyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107566773
1-[(4-fluorophenyl)methyl]-3-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-1-oxopentan-2-yl]urea
CID 112808098
N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119539209

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea?
The IUPAC name of 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea (CID 119409965) is 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea.
What is the SMILES notation for 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea?
The canonical SMILES for 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea is CCCC(NC(=O)NCc1ccc(Br)cc1)C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea?
The InChIKey is WOGYSVXOELMTQD-GICMACPYSA-N. The full InChI is InChI=1S/C17H25BrN4O2/c1-2-3-15(16(23)22-9-8-14(19)11-22)21-17(24)20-10-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H2,20,21,24)/t14-,15?/m1/s1.
What are the key properties of 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea?
1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea has a molecular weight of 397.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3R)-3-aminopyrrolidin-1-yl]-1-oxopentan-2-yl]-3-[(4-bromophenyl)methyl]urea is sourced from PubChem (CID 119409965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).