(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide

C21H27N3O4 — CID 118252625

IUPAC(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCC(NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]1C=CC(c2ccccc2)=CN(C)C1=O
InChIInChI=1S/C21H27N3O4/c1-13(2)18(25)20(27)22-14(3)19(26)23-17-11-10-16(12-24(4)21(17)28)15-8-6-5-7-9-15/h5-14,17-18,25H,1-4H3,(H,22,27)(H,23,26)/t14?,17-,18-/m0/s1
InChIKeyXGQCZGKRIQXFAJ-UNWPMLMHSA-N
MW385.46 g/mol
LogP1.06
Rot. Bonds6

About (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide

(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 118252625) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID118252625
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
SMILESCC(NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]1C=CC(c2ccccc2)=CN(C)C1=O
InChIInChI=1S/C21H27N3O4/c1-13(2)18(25)20(27)22-14(3)19(26)23-17-11-10-16(12-24(4)21(17)28)15-8-6-5-7-9-15/h5-14,17-18,25H,1-4H3,(H,22,27)(H,23,26)/t14?,17-,18-/m0/s1
InChIKeyXGQCZGKRIQXFAJ-UNWPMLMHSA-N
XLogP1.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of (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) is (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide is CC(NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]1C=CC(c2ccccc2)=CN(C)C1=O.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is XGQCZGKRIQXFAJ-UNWPMLMHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)18(25)20(27)22-14(3)19(26)23-17-11-10-16(12-24(4)21(17)28)15-8-6-5-7-9-15/h5-14,17-18,25H,1-4H3,(H,22,27)(H,23,26)/t14?,17-,18-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide?
(2S)-2-hydroxy-3-methyl-N-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 385.46 g/mol, XLogP of 1.06, 6 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-[1-[[(3S)-1-methyl-2-oxo-6-phenyl-3H-azepin-3-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 118252625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).