N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide

C21H27N3O3 — CID 110164321

IUPACN-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@@H]1O
InChIInChI=1S/C21H27N3O3/c1-14(2)20(26)23-17-10-12-24(13-11-19(17)25)21(27)18-9-8-16(22-18)15-6-4-3-5-7-15/h3-9,14,17,19,22,25H,10-13H2,1-2H3,(H,23,26)/t17-,19-/m0/s1
InChIKeyYFSLRBZZDJWLJP-HKUYNNGSSA-N
MW369.46 g/mol
LogP2.42
Rot. Bonds4

About N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide (PubChem CID 110164321) has the molecular formula C21H27N3O3 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide
PubChem CID110164321
Molecular FormulaC21H27N3O3
Molecular Weight369.46 g/mol
Exact Mass369.21
IUPAC NameN-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@@H]1O
InChIInChI=1S/C21H27N3O3/c1-14(2)20(26)23-17-10-12-24(13-11-19(17)25)21(27)18-9-8-16(22-18)15-6-4-3-5-7-15/h3-9,14,17,19,22,25H,10-13H2,1-2H3,(H,23,26)/t17-,19-/m0/s1
InChIKeyYFSLRBZZDJWLJP-HKUYNNGSSA-N
XLogP2.42
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide 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 N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide (CID 110164321) is N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]2)CC[C@@H]1O.
What is the InChIKey of N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide?
The InChIKey is YFSLRBZZDJWLJP-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14(2)20(26)23-17-10-12-24(13-11-19(17)25)21(27)18-9-8-16(22-18)15-6-4-3-5-7-15/h3-9,14,17,19,22,25H,10-13H2,1-2H3,(H,23,26)/t17-,19-/m0/s1.
What are the key properties of N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide has a molecular weight of 369.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-hydroxy-1-(5-phenyl-1H-pyrrole-2-carbonyl)azepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110164321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).