3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide

C34H31N3O5 — CID 20769584

IUPAC3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
SMILESCC(=O)c1cccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C34H31N3O5/c1-23(38)28-13-8-14-29(22-28)32(40)35-19-20-36-34(42)30(21-24-9-4-2-5-10-24)37-33(41)27-17-15-26(16-18-27)31(39)25-11-6-3-7-12-25/h2-18,22,30H,19-21H2,1H3,(H,35,40)(H,36,42)(H,37,41)/t30-/m0/s1
InChIKeyOUCFVRZTTFZLFE-PMERELPUSA-N
MW561.64 g/mol
LogP4.01
Rot. Bonds12

About 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide

3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide (PubChem CID 20769584) has the molecular formula C34H31N3O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
PubChem CID20769584
Molecular FormulaC34H31N3O5
Molecular Weight561.64 g/mol
Exact Mass561.23
IUPAC Name3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
SMILESCC(=O)c1cccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C34H31N3O5/c1-23(38)28-13-8-14-29(22-28)32(40)35-19-20-36-34(42)30(21-24-9-4-2-5-10-24)37-33(41)27-17-15-26(16-18-27)31(39)25-11-6-3-7-12-25/h2-18,22,30H,19-21H2,1H3,(H,35,40)(H,36,42)(H,37,41)/t30-/m0/s1
InChIKeyOUCFVRZTTFZLFE-PMERELPUSA-N
XLogP4.01
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
CID 91411390
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[(2S)-1-[2-[[(2S)-4-methyl-2-[(4-prop-1-en-2-ylbenzoyl)amino]pentanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-prop-1-en-2-ylbenzamide
CID 59991160
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 90940256
4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 172960137
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
The IUPAC name of 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide (CID 20769584) is 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide is CC(=O)c1cccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
The InChIKey is OUCFVRZTTFZLFE-PMERELPUSA-N. The full InChI is InChI=1S/C34H31N3O5/c1-23(38)28-13-8-14-29(22-28)32(40)35-19-20-36-34(42)30(21-24-9-4-2-5-10-24)37-33(41)27-17-15-26(16-18-27)31(39)25-11-6-3-7-12-25/h2-18,22,30H,19-21H2,1H3,(H,35,40)(H,36,42)(H,37,41)/t30-/m0/s1.
What are the key properties of 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide has a molecular weight of 561.64 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 20769584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).