(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide

C20H21BrN4O3 — CID 38713066

IUPAC(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESNC(=O)N[C@@H](CC(=O)Nc1ccccc1N1CCCC1=O)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN4O3/c21-14-6-3-5-13(11-14)16(24-20(22)28)12-18(26)23-15-7-1-2-8-17(15)25-10-4-9-19(25)27/h1-3,5-8,11,16H,4,9-10,12H2,(H,23,26)(H3,22,24,28)/t16-/m0/s1
InChIKeyINISZBGZJXQCBM-INIZCTEOSA-N
MW445.32 g/mol
LogP3.31
Rot. Bonds6

About (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide

(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide (PubChem CID 38713066) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
PubChem CID38713066
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESNC(=O)N[C@@H](CC(=O)Nc1ccccc1N1CCCC1=O)c1cccc(Br)c1
InChIInChI=1S/C20H21BrN4O3/c21-14-6-3-5-13(11-14)16(24-20(22)28)12-18(26)23-15-7-1-2-8-17(15)25-10-4-9-19(25)27/h1-3,5-8,11,16H,4,9-10,12H2,(H,23,26)(H3,22,24,28)/t16-/m0/s1
InChIKeyINISZBGZJXQCBM-INIZCTEOSA-N
XLogP3.31
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-(2-piperidin-1-ylphenyl)propanamide
CID 30284468
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(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-pyridin-3-ylpropanamide
CID 2450506
(3R)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-(2-piperidin-1-ylphenyl)propanamide
CID 29292177
(3R)-3-(3-bromophenyl)-3-(carbamoylamino)-N-(4-sulfamoylphenyl)propanamide
CID 25408659
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-2-phenoxyacetamide
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5-bromo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]pentanamide
CID 107909776
2-(methylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide;hydrochloride
CID 119693883
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 42238821
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylsulfanylpropanamide
CID 26955397
[3-[2-(2-bromobenzoyl)hydrazinyl]-1-(3-bromophenyl)-3-oxopropyl]urea
CID 24643247
2-cyclopentyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 51228887

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide (CID 38713066) is (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide is NC(=O)N[C@@H](CC(=O)Nc1ccccc1N1CCCC1=O)c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The InChIKey is INISZBGZJXQCBM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c21-14-6-3-5-13(11-14)16(24-20(22)28)12-18(26)23-15-7-1-2-8-17(15)25-10-4-9-19(25)27/h1-3,5-8,11,16H,4,9-10,12H2,(H,23,26)(H3,22,24,28)/t16-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
(3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 445.32 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-(carbamoylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 38713066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).