3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide

C36H36N6O4 — CID 91411390

IUPAC3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
SMILESCC(N)=N/N=C(/C)c1cccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C36H36N6O4/c1-24(41-42-25(2)37)30-14-9-15-31(23-30)34(44)38-20-21-39-36(46)32(22-26-10-5-3-6-11-26)40-35(45)29-18-16-28(17-19-29)33(43)27-12-7-4-8-13-27/h3-19,23,32H,20-22H2,1-2H3,(H2,37,42)(H,38,44)(H,39,46)(H,40,45)/b41-24-/t32-/m0/s1
InChIKeyIDOZRYZRQUKVIK-XFTXYQCMSA-N
MW616.72 g/mol
LogP3.91
Rot. Bonds13

About 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide

3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide (PubChem CID 91411390) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
PubChem CID91411390
Molecular FormulaC36H36N6O4
Molecular Weight616.72 g/mol
Exact Mass616.28
IUPAC Name3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
SMILESCC(N)=N/N=C(/C)c1cccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C36H36N6O4/c1-24(41-42-25(2)37)30-14-9-15-31(23-30)34(44)38-20-21-39-36(46)32(22-26-10-5-3-6-11-26)40-35(45)29-18-16-28(17-19-29)33(43)27-12-7-4-8-13-27/h3-19,23,32H,20-22H2,1-2H3,(H2,37,42)(H,38,44)(H,39,46)(H,40,45)/b41-24-/t32-/m0/s1
InChIKeyIDOZRYZRQUKVIK-XFTXYQCMSA-N
XLogP3.91
TPSA155.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide 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

3-acetyl-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide
CID 20769584
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
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-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 91128140
4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[(2S)-1-[2-[[(2S)-2-[[4-[(E)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]benzoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 172917120
N-[2-[[2-(carbamoylamino)-3-phenylpropanoyl]amino]ethyl]-4-chlorobenzamide
CID 86921350
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
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
N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide
CID 90802259
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
The IUPAC name of 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide (CID 91411390) is 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide is CC(N)=N/N=C(/C)c1cccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
The InChIKey is IDOZRYZRQUKVIK-XFTXYQCMSA-N. The full InChI is InChI=1S/C36H36N6O4/c1-24(41-42-25(2)37)30-14-9-15-31(23-30)34(44)38-20-21-39-36(46)32(22-26-10-5-3-6-11-26)40-35(45)29-18-16-28(17-19-29)33(43)27-12-7-4-8-13-27/h3-19,23,32H,20-22H2,1-2H3,(H2,37,42)(H,38,44)(H,39,46)(H,40,45)/b41-24-/t32-/m0/s1.
What are the key properties of 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide?
3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide has a molecular weight of 616.72 g/mol, XLogP of 3.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]-N-[2-[[(2S)-2-[(4-benzoylbenzoyl)amino]-3-phenylpropanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 91411390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).