2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

C29H24BrN3O3 — CID 2173066

IUPAC2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1Br)c1ccccc1
InChIInChI=1S/C29H24BrN3O3/c30-23-16-8-10-18-25(23)32-29(36)26(19-20-11-3-1-4-12-20)33-28(35)22-15-7-9-17-24(22)31-27(34)21-13-5-2-6-14-21/h1-18,26H,19H2,(H,31,34)(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeySKFFPPRMKPGSSW-SANMLTNESA-N
MW542.43 g/mol
LogP5.68
Rot. Bonds8

About 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide

2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 2173066) has the molecular formula C29H24BrN3O3 and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID2173066
Molecular FormulaC29H24BrN3O3
Molecular Weight542.43 g/mol
Exact Mass541.10
IUPAC Name2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESO=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1Br)c1ccccc1
InChIInChI=1S/C29H24BrN3O3/c30-23-16-8-10-18-25(23)32-29(36)26(19-20-11-3-1-4-12-20)33-28(35)22-15-7-9-17-24(22)31-27(34)21-13-5-2-6-14-21/h1-18,26H,19H2,(H,31,34)(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeySKFFPPRMKPGSSW-SANMLTNESA-N
XLogP5.68
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.43
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide (CID 2173066) is 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide is O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is SKFFPPRMKPGSSW-SANMLTNESA-N. The full InChI is InChI=1S/C29H24BrN3O3/c30-23-16-8-10-18-25(23)32-29(36)26(19-20-11-3-1-4-12-20)33-28(35)22-15-7-9-17-24(22)31-27(34)21-13-5-2-6-14-21/h1-18,26H,19H2,(H,31,34)(H,32,36)(H,33,35)/t26-/m0/s1.
What are the key properties of 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide?
2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 542.43 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-[(2S)-1-(2-bromoanilino)-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 2173066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).