N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

C22H32N4O3 — CID 110162800

IUPACN-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCc1cc(C)c2nc(CCC(=O)N3CC[C@H](NC(=O)C(C)C)[C@@H](O)CC3)[nH]c2c1
InChIInChI=1S/C22H32N4O3/c1-13(2)22(29)24-16-7-9-26(10-8-18(16)27)20(28)6-5-19-23-17-12-14(3)11-15(4)21(17)25-19/h11-13,16,18,27H,5-10H2,1-4H3,(H,23,25)(H,24,29)/t16-,18-/m0/s1
InChIKeyOKKSEQIMAAKTKM-WMZOPIPTSA-N
MW400.52 g/mol
LogP2.24
Rot. Bonds5

About N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (PubChem CID 110162800) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
PubChem CID110162800
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCc1cc(C)c2nc(CCC(=O)N3CC[C@H](NC(=O)C(C)C)[C@@H](O)CC3)[nH]c2c1
InChIInChI=1S/C22H32N4O3/c1-13(2)22(29)24-16-7-9-26(10-8-18(16)27)20(28)6-5-19-23-17-12-14(3)11-15(4)21(17)25-19/h11-13,16,18,27H,5-10H2,1-4H3,(H,23,25)(H,24,29)/t16-,18-/m0/s1
InChIKeyOKKSEQIMAAKTKM-WMZOPIPTSA-N
XLogP2.24
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110158831
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]propanamide
CID 110163679
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanamide
CID 46972839
N-[(4S,5S)-1-[2-(2,6-dimethylphenoxy)acetyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110164350
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119485259
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
5-(4,6-dimethyl-1H-benzimidazol-2-yl)-3-methylpentan-1-amine
CID 82947286
3-(4-methyl-1H-benzimidazol-2-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 126814222
2-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]propanamide
CID 110822595
N-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)ethyl]propan-2-amine
CID 82947806
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]sulfonylethyl]propanamide
CID 51597252
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822653

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide (CID 110162800) is N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is Cc1cc(C)c2nc(CCC(=O)N3CC[C@H](NC(=O)C(C)C)[C@@H](O)CC3)[nH]c2c1.
What is the InChIKey of N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The InChIKey is OKKSEQIMAAKTKM-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-13(2)22(29)24-16-7-9-26(10-8-18(16)27)20(28)6-5-19-23-17-12-14(3)11-15(4)21(17)25-19/h11-13,16,18,27H,5-10H2,1-4H3,(H,23,25)(H,24,29)/t16-,18-/m0/s1.
What are the key properties of N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide has a molecular weight of 400.52 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110162800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).