(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide

C32H44N4O3 — CID 139698325

IUPAC(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)CC2C1CCCCC1
InChIInChI=1S/C32H44N4O3/c1-21-15-16-24-25(23-13-9-6-10-14-23)19-27(34-30(38)26(33)18-22-11-7-5-8-12-22)31(39)36(28(24)17-21)20-29(37)35-32(2,3)4/h5,7-8,11-12,15-17,23,25-27H,6,9-10,13-14,18-20,33H2,1-4H3,(H,34,38)(H,35,37)/t25?,26-,27?/m0/s1
InChIKeyNICIDABTHBMMRY-QLLQDVQFSA-N
MW532.73 g/mol
LogP4.37
Rot. Bonds7

About (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide (PubChem CID 139698325) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide
PubChem CID139698325
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC Name(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide
SMILESCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)CC2C1CCCCC1
InChIInChI=1S/C32H44N4O3/c1-21-15-16-24-25(23-13-9-6-10-14-23)19-27(34-30(38)26(33)18-22-11-7-5-8-12-22)31(39)36(28(24)17-21)20-29(37)35-32(2,3)4/h5,7-8,11-12,15-17,23,25-27H,6,9-10,13-14,18-20,33H2,1-4H3,(H,34,38)(H,35,37)/t25?,26-,27?/m0/s1
InChIKeyNICIDABTHBMMRY-QLLQDVQFSA-N
XLogP4.37
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide (CID 139698325) is (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide is Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)C(NC(=O)[C@@H](N)Cc1ccccc1)CC2C1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide?
The InChIKey is NICIDABTHBMMRY-QLLQDVQFSA-N. The full InChI is InChI=1S/C32H44N4O3/c1-21-15-16-24-25(23-13-9-6-10-14-23)19-27(34-30(38)26(33)18-22-11-7-5-8-12-22)31(39)36(28(24)17-21)20-29(37)35-32(2,3)4/h5,7-8,11-12,15-17,23,25-27H,6,9-10,13-14,18-20,33H2,1-4H3,(H,34,38)(H,35,37)/t25?,26-,27?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide has a molecular weight of 532.73 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[2-(tert-butylamino)-2-oxoethyl]-5-cyclohexyl-8-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 139698325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).