(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid

C28H36N2O3 — CID 67791261

IUPAC(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid
SMILESCc1ccc(CC2Cc3ccccc3NC(=O)[C@@H]2N[C@@H](CCC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C28H36N2O3/c1-19-11-13-21(14-12-19)17-23-18-22-9-5-6-10-24(22)30-27(31)26(23)29-25(28(32)33)16-15-20-7-3-2-4-8-20/h5-6,9-14,20,23,25-26,29H,2-4,7-8,15-18H2,1H3,(H,30,31)(H,32,33)/t23?,25-,26+/m0/s1
InChIKeyIQHGCCDRBRKOHH-MIGGUSAYSA-N
MW448.61 g/mol
LogP5.12
Rot. Bonds8

About (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid

(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid (PubChem CID 67791261) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid
PubChem CID67791261
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid
SMILESCc1ccc(CC2Cc3ccccc3NC(=O)[C@@H]2N[C@@H](CCC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C28H36N2O3/c1-19-11-13-21(14-12-19)17-23-18-22-9-5-6-10-24(22)30-27(31)26(23)29-25(28(32)33)16-15-20-7-3-2-4-8-20/h5-6,9-14,20,23,25-26,29H,2-4,7-8,15-18H2,1H3,(H,30,31)(H,32,33)/t23?,25-,26+/m0/s1
InChIKeyIQHGCCDRBRKOHH-MIGGUSAYSA-N
XLogP5.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid (CID 67791261) is (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid is Cc1ccc(CC2Cc3ccccc3NC(=O)[C@@H]2N[C@@H](CCC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid?
The InChIKey is IQHGCCDRBRKOHH-MIGGUSAYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-19-11-13-21(14-12-19)17-23-18-22-9-5-6-10-24(22)30-27(31)26(23)29-25(28(32)33)16-15-20-7-3-2-4-8-20/h5-6,9-14,20,23,25-26,29H,2-4,7-8,15-18H2,1H3,(H,30,31)(H,32,33)/t23?,25-,26+/m0/s1.
What are the key properties of (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid?
(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid has a molecular weight of 448.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid is sourced from PubChem (CID 67791261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).