(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide

C20H31BrFN3O2 — CID 154487219

IUPAC(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)N[C@@H](C)CC(C)(C)C
InChIInChI=1S/C20H31BrFN3O2/c1-12(2)9-17(18(26)23-13(3)11-20(4,5)6)25-19(27)24-16-8-7-14(21)10-15(16)22/h7-8,10,12-13,17H,9,11H2,1-6H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1
InChIKeyVYGACNYISSAAOE-GUYCJALGSA-N
MW444.39 g/mol
LogP5.07
Rot. Bonds7

About (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide

(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide (PubChem CID 154487219) has the molecular formula C20H31BrFN3O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide
PubChem CID154487219
Molecular FormulaC20H31BrFN3O2
Molecular Weight444.39 g/mol
Exact Mass443.16
IUPAC Name(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)N[C@@H](C)CC(C)(C)C
InChIInChI=1S/C20H31BrFN3O2/c1-12(2)9-17(18(26)23-13(3)11-20(4,5)6)25-19(27)24-16-8-7-14(21)10-15(16)22/h7-8,10,12-13,17H,9,11H2,1-6H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1
InChIKeyVYGACNYISSAAOE-GUYCJALGSA-N
XLogP5.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide 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

2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
1-(4-bromo-2-fluorophenyl)-3-(4-methylpentan-2-yl)urea
CID 154969132
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
CID 71569839
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
1-(4-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111472928
(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide
CID 71526287
5-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 62941863
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate
CID 154969131

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide (CID 154487219) is (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)N[C@@H](C)CC(C)(C)C.
What is the InChIKey of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide?
The InChIKey is VYGACNYISSAAOE-GUYCJALGSA-N. The full InChI is InChI=1S/C20H31BrFN3O2/c1-12(2)9-17(18(26)23-13(3)11-20(4,5)6)25-19(27)24-16-8-7-14(21)10-15(16)22/h7-8,10,12-13,17H,9,11H2,1-6H3,(H,23,26)(H2,24,25,27)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide?
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide has a molecular weight of 444.39 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-N-[(2S)-4,4-dimethylpentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 154487219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).