(2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide

C17H23Br2N3O3 — CID 2302264

IUPAC(2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide
SMILESCCC[C@@H](Br)C(=O)NNC(=O)c1ccccc1NC(=O)[C@H](Br)CCC
InChIInChI=1S/C17H23Br2N3O3/c1-3-7-12(18)16(24)20-14-10-6-5-9-11(14)15(23)21-22-17(25)13(19)8-4-2/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)/t12-,13-/m1/s1
InChIKeyAYFXFNRNBFMFDV-CHWSQXEVSA-N
MW477.20 g/mol
LogP3.51
Rot. Bonds8

About (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide

(2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide (PubChem CID 2302264) has the molecular formula C17H23Br2N3O3 and a molecular weight of 477.20 g/mol. Its IUPAC name is (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide
PubChem CID2302264
Molecular FormulaC17H23Br2N3O3
Molecular Weight477.20 g/mol
Exact Mass475.01
IUPAC Name(2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide
SMILESCCC[C@@H](Br)C(=O)NNC(=O)c1ccccc1NC(=O)[C@H](Br)CCC
InChIInChI=1S/C17H23Br2N3O3/c1-3-7-12(18)16(24)20-14-10-6-5-9-11(14)15(23)21-22-17(25)13(19)8-4-2/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)/t12-,13-/m1/s1
InChIKeyAYFXFNRNBFMFDV-CHWSQXEVSA-N
XLogP3.51
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.20
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-2-propylpentanamide
CID 113329842
2-(2-bromobutanoylamino)benzamide
CID 23323526
methyl 2-[[(2S)-2-bromobutanoyl]amino]benzoate
CID 92864132
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
N-(2-bromophenyl)-2-propylpentanamide
CID 115532233
2-(2-methylpropanoylamino)-N-propylbenzamide
CID 31287518
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
2-[[(2R)-2-bromo-4-methylpentanoyl]amino]benzamide
CID 825309
2-[2-(aminomethyl)pentanoylamino]-N,N-dimethylbenzamide
CID 65226220
2-[[(2R)-2-chloropropanoyl]amino]-N-propylbenzamide
CID 92660374
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207
4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide
CID 126011313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide?
The IUPAC name of (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide (CID 2302264) is (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide.
What is the SMILES notation for (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide?
The canonical SMILES for (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide is CCC[C@@H](Br)C(=O)NNC(=O)c1ccccc1NC(=O)[C@H](Br)CCC.
What is the InChIKey of (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide?
The InChIKey is AYFXFNRNBFMFDV-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23Br2N3O3/c1-3-7-12(18)16(24)20-14-10-6-5-9-11(14)15(23)21-22-17(25)13(19)8-4-2/h5-6,9-10,12-13H,3-4,7-8H2,1-2H3,(H,20,24)(H,21,23)(H,22,25)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide?
(2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide has a molecular weight of 477.20 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[2-[[[(2R)-2-bromopentanoyl]amino]carbamoyl]phenyl]pentanamide is sourced from PubChem (CID 2302264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).