(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

C19H27N3O4 — CID 70641742

IUPAC(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)NC1C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15?,16-/m0/s1
InChIKeyPKXWXXPNHIWQHW-IRNAAHPTSA-N
MW361.44 g/mol
LogP0.38
Rot. Bonds5

About (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 70641742) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID70641742
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)NC1C(=O)N(C)CCc2ccccc21
InChIInChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15?,16-/m0/s1
InChIKeyPKXWXXPNHIWQHW-IRNAAHPTSA-N
XLogP0.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

tris((2R,5S)-2-deuterio-N-[(1S)-5,5-dideuterio-3-methyl-2-oxo-1,4-dihydro-3-benzazepin-1-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide);bis((2R,5S)-2-deuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide);tetrakis((2R,5S)-2,6,7,7,7-pentadeuterio-5-hydroxy-2,6-dimethyl-N-[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]-4-oxoheptanamide)
CID 159777637
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-1,2-dihydro-3-benzazepin-5-ylidene)amino]-1-oxopropan-2-yl]butanamide
CID 142464872
(2R,5S)-5-hydroxy-2,6-dimethyl-4-oxo-N-[(1S)-4,4,5,5-tetradeuterio-3-methyl-2-oxo-1H-3-benzazepin-1-yl]heptanamide
CID 58549796
(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 118252625
3,5-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;ethane
CID 90705389
2-methyl-N-[(2S)-1-[(3-methyl-4-oxo-5H-2,3-benzodiazepin-5-yl)amino]-1-oxopropan-2-yl]propanamide
CID 59877916
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)propanamide
CID 10293508
2-methyl-N-[(2S)-1-oxo-1-[(1,1,2,3-tetramethyl-4-oxo-5H-2,3-benzodiazepin-5-yl)amino]propan-2-yl]propanamide
CID 59877915
3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
(2R,5S)-2,5-dideuterio-N-[(5S)-2-deuterio-2,3-dimethyl-4-oxo-1,5-dihydro-3-benzazepin-5-yl]-5-hydroxy-2,6-dimethyl-4-oxoheptanamide
CID 58549840
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate
CID 69153531
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (CID 70641742) is (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)NC1C(=O)N(C)CCc2ccccc21.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is PKXWXXPNHIWQHW-IRNAAHPTSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15?,16-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 361.44 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(2S)-1-[(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 70641742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).