N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide

C23H27BrN4O3 — CID 93072611

IUPACN-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C23H27BrN4O3/c1-17(7-8-18-5-3-2-4-6-18)25-21(29)15-27-13-14-28(16-22(27)30)23(31)26-20-11-9-19(24)10-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,25,29)(H,26,31)/t17-/m0/s1
InChIKeyYXCNIFLKUVNQQV-KRWDZBQOSA-N
MW487.40 g/mol
LogP3.26
Rot. Bonds7

About N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide

N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 93072611) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide
PubChem CID93072611
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC NameN-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C23H27BrN4O3/c1-17(7-8-18-5-3-2-4-6-18)25-21(29)15-27-13-14-28(16-22(27)30)23(31)26-20-11-9-19(24)10-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,25,29)(H,26,31)/t17-/m0/s1
InChIKeyYXCNIFLKUVNQQV-KRWDZBQOSA-N
XLogP3.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 93072599
4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 93072588
2-(2-oxopyrrolidin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 47111292
N-(4-bromophenyl)-4-[2-(2-fluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832820
4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
CID 93071884
N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50833001
N-(4-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50831401
N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50833014
N-(4-bromophenyl)-4-[2-[butyl(methyl)amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832959
3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenylpiperazine-1-carboxamide
CID 50831233
N-(4-bromophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832822
4-[2-(azepan-1-yl)-2-oxoethyl]-3-oxo-N-phenylpiperazine-1-carboxamide
CID 50831198

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide (CID 93072611) is N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O.
What is the InChIKey of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is YXCNIFLKUVNQQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c1-17(7-8-18-5-3-2-4-6-18)25-21(29)15-27-13-14-28(16-22(27)30)23(31)26-20-11-9-19(24)10-12-20/h2-6,9-12,17H,7-8,13-16H2,1H3,(H,25,29)(H,26,31)/t17-/m0/s1.
What are the key properties of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide?
N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 487.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 93072611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).