(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide

C17H24BrN3O3 — CID 146969662

IUPAC(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@@H](C)C(N)=O
InChIInChI=1S/C17H24BrN3O3/c1-10(2)8-14(15(22)9-11(3)16(19)23)21-17(24)20-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H2,19,23)(H2,20,21,24)/t11-,14+/m1/s1
InChIKeyAMEHNCGUSLHKML-RISCZKNCSA-N
MW398.30 g/mol
LogP3.07
Rot. Bonds8

About (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide

(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide (PubChem CID 146969662) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide.

Molecular Properties

Compound Name(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
PubChem CID146969662
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@@H](C)C(N)=O
InChIInChI=1S/C17H24BrN3O3/c1-10(2)8-14(15(22)9-11(3)16(19)23)21-17(24)20-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H2,19,23)(H2,20,21,24)/t11-,14+/m1/s1
InChIKeyAMEHNCGUSLHKML-RISCZKNCSA-N
XLogP3.07
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide?
The IUPAC name of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide (CID 146969662) is (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide.
What is the SMILES notation for (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide?
The canonical SMILES for (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)C[C@@H](C)C(N)=O.
What is the InChIKey of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide?
The InChIKey is AMEHNCGUSLHKML-RISCZKNCSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-10(2)8-14(15(22)9-11(3)16(19)23)21-17(24)20-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H2,19,23)(H2,20,21,24)/t11-,14+/m1/s1.
What are the key properties of (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide?
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide has a molecular weight of 398.30 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide is sourced from PubChem (CID 146969662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).