ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate

C32H44N2O3 — CID 21478493

IUPACethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate
SMILESCCOC(=O)C(CCC1CCCCC1)NC1CCc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C32H44N2O3/c1-4-37-32(36)29(20-16-24-10-6-5-7-11-24)33-28-21-19-27-12-8-9-13-30(27)34(31(28)35)22-25-14-17-26(18-15-25)23(2)3/h8-9,12-15,17-18,23-24,28-29,33H,4-7,10-11,16,19-22H2,1-3H3
InChIKeyIHDLBOCOISJFFF-UHFFFAOYSA-N
MW504.72 g/mol
LogP6.54
Rot. Bonds10

About ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate

ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate (PubChem CID 21478493) has the molecular formula C32H44N2O3 and a molecular weight of 504.72 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate
PubChem CID21478493
Molecular FormulaC32H44N2O3
Molecular Weight504.72 g/mol
Exact Mass504.34
IUPAC Nameethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate
SMILESCCOC(=O)C(CCC1CCCCC1)NC1CCc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C32H44N2O3/c1-4-37-32(36)29(20-16-24-10-6-5-7-11-24)33-28-21-19-27-12-8-9-13-30(27)34(31(28)35)22-25-14-17-26(18-15-25)23(2)3/h8-9,12-15,17-18,23-24,28-29,33H,4-7,10-11,16,19-22H2,1-3H3
InChIKeyIHDLBOCOISJFFF-UHFFFAOYSA-N
XLogP6.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate with MolForge

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Related Compounds

(2R)-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropanoic acid
CID 67716839
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54355071
2-[(3S)-3-[[1-ethoxy-4-(4-fluorophenyl)-1-oxobutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 70876163
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 58153627
(2S)-2-[acetyl-[(3S)-2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 22878769
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
(2S)-2-[[1-[(4-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanamide
CID 67716816
2-[(1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)amino]-4-phenylbutanoic acid
CID 21478457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate?
The IUPAC name of ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate (CID 21478493) is ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate?
The canonical SMILES for ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate is CCOC(=O)C(CCC1CCCCC1)NC1CCc2ccccc2N(Cc2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate?
The InChIKey is IHDLBOCOISJFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O3/c1-4-37-32(36)29(20-16-24-10-6-5-7-11-24)33-28-21-19-27-12-8-9-13-30(27)34(31(28)35)22-25-14-17-26(18-15-25)23(2)3/h8-9,12-15,17-18,23-24,28-29,33H,4-7,10-11,16,19-22H2,1-3H3.
What are the key properties of ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate?
ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate has a molecular weight of 504.72 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoate is sourced from PubChem (CID 21478493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).