2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid

C33H47N5O3 — CID 86623111

IUPAC2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
SMILESC=Cc1nc(NC2CCC(CNCCN3C(=O)CCC(C(C(=O)O)C(C)(C)C)=C4CC=CC=C43)CC2)[nH]c1/C=C\C
InChIInChI=1S/C33H47N5O3/c1-6-10-27-26(7-2)36-32(37-27)35-23-15-13-22(14-16-23)21-34-19-20-38-28-12-9-8-11-24(28)25(17-18-29(38)39)30(31(40)41)33(3,4)5/h6-10,12,22-23,30,34H,2,11,13-21H2,1,3-5H3,(H,40,41)(H2,35,36,37)/b10-6-
InChIKeyNZNVCJJVUKPSPV-POHAHGRESA-N
MW561.77 g/mol
LogP6.16
Rot. Bonds11

About 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid

2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid (PubChem CID 86623111) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
PubChem CID86623111
Molecular FormulaC33H47N5O3
Molecular Weight561.77 g/mol
Exact Mass561.37
IUPAC Name2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
SMILESC=Cc1nc(NC2CCC(CNCCN3C(=O)CCC(C(C(=O)O)C(C)(C)C)=C4CC=CC=C43)CC2)[nH]c1/C=C\C
InChIInChI=1S/C33H47N5O3/c1-6-10-27-26(7-2)36-32(37-27)35-23-15-13-22(14-16-23)21-34-19-20-38-28-12-9-8-11-24(28)25(17-18-29(38)39)30(31(40)41)33(3,4)5/h6-10,12,22-23,30,34H,2,11,13-21H2,1,3-5H3,(H,40,41)(H2,35,36,37)/b10-6-
InChIKeyNZNVCJJVUKPSPV-POHAHGRESA-N
XLogP6.16
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,6-tetrahydro-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid
CID 69283782
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106380530
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
1-tert-butyl-6-[(1-prop-2-enylpiperidin-4-yl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275173
1-[2-(cyclohexylmethylamino)ethyl]-3-propylimidazol-2-one
CID 80582596
4-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]cyclohexane-1-carboxylic acid
CID 137061318
tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
CID 134961092
N-(cyclopropylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 47021847
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 4-[(7-ethoxy-4-oxo-3H-quinazolin-6-yl)amino]piperidine-1-carboxylate
CID 164869876

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid (CID 86623111) is 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid is C=Cc1nc(NC2CCC(CNCCN3C(=O)CCC(C(C(=O)O)C(C)(C)C)=C4CC=CC=C43)CC2)[nH]c1/C=C\C.
What is the InChIKey of 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NZNVCJJVUKPSPV-POHAHGRESA-N. The full InChI is InChI=1S/C33H47N5O3/c1-6-10-27-26(7-2)36-32(37-27)35-23-15-13-22(14-16-23)21-34-19-20-38-28-12-9-8-11-24(28)25(17-18-29(38)39)30(31(40)41)33(3,4)5/h6-10,12,22-23,30,34H,2,11,13-21H2,1,3-5H3,(H,40,41)(H2,35,36,37)/b10-6-.
What are the key properties of 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid?
2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid has a molecular weight of 561.77 g/mol, XLogP of 6.16, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[4-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]amino]cyclohexyl]methylamino]ethyl]-2-oxo-4,6-dihydro-3H-1-benzazepin-5-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 86623111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).