N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide

C39H51N3O — CID 142078388

IUPACN-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide
SMILESC=C/C=C\C1=CCN(CC(=C)[C@H](CC(C)C)NC(=C)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(-c3ccccc3)cc2)CCC1
InChIInChI=1S/C39H51N3O/c1-6-7-14-32-15-13-25-42(26-24-32)28-30(4)38(27-29(2)3)40-31(5)36-18-11-12-19-37(36)41-39(43)35-22-20-34(21-23-35)33-16-9-8-10-17-33/h6-10,14,16-17,20-24,29,36-38,40H,1,4-5,11-13,15,18-19,25-28H2,2-3H3,(H,41,43)/b14-7-/t36-,37-,38-/m0/s1
InChIKeyJXIJFLUKUZMRMD-YQFYKMIFSA-N
MW577.86 g/mol
LogP8.48
Rot. Bonds13

About N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide

N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide (PubChem CID 142078388) has the molecular formula C39H51N3O and a molecular weight of 577.86 g/mol. Its IUPAC name is N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide
PubChem CID142078388
Molecular FormulaC39H51N3O
Molecular Weight577.86 g/mol
Exact Mass577.40
IUPAC NameN-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide
SMILESC=C/C=C\C1=CCN(CC(=C)[C@H](CC(C)C)NC(=C)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(-c3ccccc3)cc2)CCC1
InChIInChI=1S/C39H51N3O/c1-6-7-14-32-15-13-25-42(26-24-32)28-30(4)38(27-29(2)3)40-31(5)36-18-11-12-19-37(36)41-39(43)35-22-20-34(21-23-35)33-16-9-8-10-17-33/h6-10,14,16-17,20-24,29,36-38,40H,1,4-5,11-13,15,18-19,25-28H2,2-3H3,(H,41,43)/b14-7-/t36-,37-,38-/m0/s1
InChIKeyJXIJFLUKUZMRMD-YQFYKMIFSA-N
XLogP8.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide 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

N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide
CID 10120725
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]quinoxaline-2-carboxamide
CID 10120239
N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
CID 23531860
N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
CID 162096295
4-phenyl-N-(1-prop-2-enylpiperidin-4-yl)benzamide
CID 75538554
tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 10189132
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide
CID 10166155
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
N-[(1S,2S)-2-[[(2S)-4-methyl-1-[4-(2-methylpropyl)-5-oxo-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760374
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
2-methylpropyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559390
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
CID 11488576

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide?
The IUPAC name of N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide (CID 142078388) is N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide?
The canonical SMILES for N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide is C=C/C=C\C1=CCN(CC(=C)[C@H](CC(C)C)NC(=C)[C@@H]2CCCC[C@@H]2NC(=O)c2ccc(-c3ccccc3)cc2)CCC1.
What is the InChIKey of N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide?
The InChIKey is JXIJFLUKUZMRMD-YQFYKMIFSA-N. The full InChI is InChI=1S/C39H51N3O/c1-6-7-14-32-15-13-25-42(26-24-32)28-30(4)38(27-29(2)3)40-31(5)36-18-11-12-19-37(36)41-39(43)35-22-20-34(21-23-35)33-16-9-8-10-17-33/h6-10,14,16-17,20-24,29,36-38,40H,1,4-5,11-13,15,18-19,25-28H2,2-3H3,(H,41,43)/b14-7-/t36-,37-,38-/m0/s1.
What are the key properties of N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide?
N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide has a molecular weight of 577.86 g/mol, XLogP of 8.48, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[1-[[(3S)-2-[[5-[(1Z)-buta-1,3-dienyl]-2,3,4,7-tetrahydroazepin-1-yl]methyl]-5-methylhex-1-en-3-yl]amino]ethenyl]cyclohexyl]-4-phenylbenzamide is sourced from PubChem (CID 142078388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).