(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide

C17H21BrN4O4 — CID 71811752

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCc1cc(=O)[nH]o1
InChIInChI=1S/C17H21BrN4O4/c1-10(2)7-14(16(24)19-9-13-8-15(23)22-26-13)21-17(25)20-12-5-3-11(18)4-6-12/h3-6,8,10,14H,7,9H2,1-2H3,(H,19,24)(H,22,23)(H2,20,21,25)/t14-/m0/s1
InChIKeyWCGZSGWHOKVWEC-AWEZNQCLSA-N
MW425.28 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide

(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide (PubChem CID 71811752) has the molecular formula C17H21BrN4O4 and a molecular weight of 425.28 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide
PubChem CID71811752
Molecular FormulaC17H21BrN4O4
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCc1cc(=O)[nH]o1
InChIInChI=1S/C17H21BrN4O4/c1-10(2)7-14(16(24)19-9-13-8-15(23)22-26-13)21-17(25)20-12-5-3-11(18)4-6-12/h3-6,8,10,14H,7,9H2,1-2H3,(H,19,24)(H,22,23)(H2,20,21,25)/t14-/m0/s1
InChIKeyWCGZSGWHOKVWEC-AWEZNQCLSA-N
XLogP2.58
TPSA116.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide with MolForge

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
diethyl ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 71748303
(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methyl-N-(2-oxopropyl)pentanamide
CID 71526011
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526098
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-(oxetan-3-yl)acetamide
CID 162656471
N-(azetidin-3-yl)-2-[(4-bromophenyl)carbamoylamino]-2-cyclopentylacetamide
CID 162673364
{[(2S)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanoyl]amino}acetic acid
CID 71526008
(2S)-2-{[(2S)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} propanoic acid
CID 71525919
(2S)-N-(2-amino-2-oxoethyl)-2-{[(4-bromo-2-fluorophenyl)carbamoyl]amino}-4-methylpentanamide
CID 71526007

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide (CID 71811752) is (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCc1cc(=O)[nH]o1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide?
The InChIKey is WCGZSGWHOKVWEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21BrN4O4/c1-10(2)7-14(16(24)19-9-13-8-15(23)22-26-13)21-17(25)20-12-5-3-11(18)4-6-12/h3-6,8,10,14H,7,9H2,1-2H3,(H,19,24)(H,22,23)(H2,20,21,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide?
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide has a molecular weight of 425.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-4-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pentanamide is sourced from PubChem (CID 71811752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).