(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

C27H35N3O3 — CID 67790928

IUPAC(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESNc1ccc(CC2Cc3ccccc3NC(=O)[C@@H]2N[C@@H](CCC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C27H35N3O3/c28-22-13-10-19(11-14-22)16-21-17-20-8-4-5-9-23(20)30-26(31)25(21)29-24(27(32)33)15-12-18-6-2-1-3-7-18/h4-5,8-11,13-14,18,21,24-25,29H,1-3,6-7,12,15-17,28H2,(H,30,31)(H,32,33)/t21?,24-,25+/m0/s1
InChIKeyQJLJGCWQRSVCKR-DYCCLRLQSA-N
MW449.60 g/mol
LogP4.39
Rot. Bonds8

About (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid

(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (PubChem CID 67790928) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
PubChem CID67790928
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
SMILESNc1ccc(CC2Cc3ccccc3NC(=O)[C@@H]2N[C@@H](CCC2CCCCC2)C(=O)O)cc1
InChIInChI=1S/C27H35N3O3/c28-22-13-10-19(11-14-22)16-21-17-20-8-4-5-9-23(20)30-26(31)25(21)29-24(27(32)33)15-12-18-6-2-1-3-7-18/h4-5,8-11,13-14,18,21,24-25,29H,1-3,6-7,12,15-17,28H2,(H,30,31)(H,32,33)/t21?,24-,25+/m0/s1
InChIKeyQJLJGCWQRSVCKR-DYCCLRLQSA-N
XLogP4.39
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid (CID 67790928) is (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is Nc1ccc(CC2Cc3ccccc3NC(=O)[C@@H]2N[C@@H](CCC2CCCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
The InChIKey is QJLJGCWQRSVCKR-DYCCLRLQSA-N. The full InChI is InChI=1S/C27H35N3O3/c28-22-13-10-19(11-14-22)16-21-17-20-8-4-5-9-23(20)30-26(31)25(21)29-24(27(32)33)15-12-18-6-2-1-3-7-18/h4-5,8-11,13-14,18,21,24-25,29H,1-3,6-7,12,15-17,28H2,(H,30,31)(H,32,33)/t21?,24-,25+/m0/s1.
What are the key properties of (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid?
(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid has a molecular weight of 449.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid is sourced from PubChem (CID 67790928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).