3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide

C26H29N3O3 — CID 10048395

IUPAC3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide
SMILESN#CC1(c2cc(O)cc(C(=O)NC(Cc3ccccc3)C(=O)CNC3CC3)c2)CCCC1
InChIInChI=1S/C26H29N3O3/c27-17-26(10-4-5-11-26)20-13-19(14-22(30)15-20)25(32)29-23(12-18-6-2-1-3-7-18)24(31)16-28-21-8-9-21/h1-3,6-7,13-15,21,23,28,30H,4-5,8-12,16H2,(H,29,32)
InChIKeyMVOWQGJPXZJWBZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.39
Rot. Bonds9

About 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide

3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide (PubChem CID 10048395) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide.

Molecular Properties

Compound Name3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide
PubChem CID10048395
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide
SMILESN#CC1(c2cc(O)cc(C(=O)NC(Cc3ccccc3)C(=O)CNC3CC3)c2)CCCC1
InChIInChI=1S/C26H29N3O3/c27-17-26(10-4-5-11-26)20-13-19(14-22(30)15-20)25(32)29-23(12-18-6-2-1-3-7-18)24(31)16-28-21-8-9-21/h1-3,6-7,13-15,21,23,28,30H,4-5,8-12,16H2,(H,29,32)
InChIKeyMVOWQGJPXZJWBZ-UHFFFAOYSA-N
XLogP3.39
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-2-methyl-3-phenylpropoxy)methyl]-5-(1-cyanocyclopentyl)-N-propan-2-ylbenzamide
CID 71106149
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3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
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N-[(2S)-4-(cyclohexylamino)-3-oxo-1-phenylbutan-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxybenzamide;1-hydroxysulfanyl-4-methylbenzene;molecular hydrogen
CID 143138956
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N-[4-(1-cyanocyclopentyl)phenyl]benzamide
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2-(cyclopentylamino)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 107860961
methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
2-[[(4-cyano-4-phenylcyclohexyl)amino]methyl]-2-ethylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide?
The IUPAC name of 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide (CID 10048395) is 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide.
What is the SMILES notation for 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide?
The canonical SMILES for 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide is N#CC1(c2cc(O)cc(C(=O)NC(Cc3ccccc3)C(=O)CNC3CC3)c2)CCCC1.
What is the InChIKey of 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide?
The InChIKey is MVOWQGJPXZJWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c27-17-26(10-4-5-11-26)20-13-19(14-22(30)15-20)25(32)29-23(12-18-6-2-1-3-7-18)24(31)16-28-21-8-9-21/h1-3,6-7,13-15,21,23,28,30H,4-5,8-12,16H2,(H,29,32).
What are the key properties of 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide?
3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide has a molecular weight of 431.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopentyl)-N-[4-(cyclopropylamino)-3-oxo-1-phenylbutan-2-yl]-5-hydroxybenzamide is sourced from PubChem (CID 10048395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).