3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride

C36H44ClN3O3 — CID 44527627

IUPAC3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccccc2C1)c1cc(C2CCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C36H43N3O3.ClH/c40-34(24-37-31-17-16-27-13-6-7-14-28(27)21-31)33(19-25-9-2-1-3-10-25)38-36(42)30-20-29(26-11-4-5-12-26)22-32(23-30)39-18-8-15-35(39)41;/h1-3,6-7,9-10,13-14,20,22-23,26,31,33-34,37,40H,4-5,8,11-12,15-19,21,24H2,(H,38,42);1H/t31?,33-,34+;/m0./s1
InChIKeyFKMMRPRTOVTAFI-HDVJSYGQSA-N
MW602.22 g/mol
LogP5.74
Rot. Bonds10

About 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride

3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (PubChem CID 44527627) has the molecular formula C36H44ClN3O3 and a molecular weight of 602.22 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
PubChem CID44527627
Molecular FormulaC36H44ClN3O3
Molecular Weight602.22 g/mol
Exact Mass601.31
IUPAC Name3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccccc2C1)c1cc(C2CCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C36H43N3O3.ClH/c40-34(24-37-31-17-16-27-13-6-7-14-28(27)21-31)33(19-25-9-2-1-3-10-25)38-36(42)30-20-29(26-11-4-5-12-26)22-32(23-30)39-18-8-15-35(39)41;/h1-3,6-7,9-10,13-14,20,22-23,26,31,33-34,37,40H,4-5,8,11-12,15-19,21,24H2,(H,38,42);1H/t31?,33-,34+;/m0./s1
InChIKeyFKMMRPRTOVTAFI-HDVJSYGQSA-N
XLogP5.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.22
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride with MolForge

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Related Compounds

N-[(1s,2r)-1-Benzyl-3-(Cyclohexylamino)-2-Hydroxypropyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 9983140
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 10008157
Hydroxyethylamine derivative, 4
CID 44143257
Hydroxyethylamine derivative, 7
CID 44143258
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(phenylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644706
N-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(1,1,5-Trimethylhexyl)amino]propyl}-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 23657802
N-((2S,3R)-4-(cyclopentylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10073810
3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(5-methylhexylamino)-1-phenylbutan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10324013
N-((2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10391277
3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(6-methylheptan-2-ylamino)-1-phenylbutan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 44446200
3-(ethylamino)-N-((2S,3R)-3-hydroxy-4-(2-methylheptan-2-ylamino)-1-phenylbutan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 44446201
3-(ethylamino)-N-((2S,3R)-3-hydroxy-1-phenyl-4-(2-(3-(trifluoromethyl)phenyl)propan-2-ylamino)butan-2-yl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 44446203

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The IUPAC name of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (CID 44527627) is 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The canonical SMILES for 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is Cl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccccc2C1)c1cc(C2CCCC2)cc(N2CCCC2=O)c1.
What is the InChIKey of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The InChIKey is FKMMRPRTOVTAFI-HDVJSYGQSA-N. The full InChI is InChI=1S/C36H43N3O3.ClH/c40-34(24-37-31-17-16-27-13-6-7-14-28(27)21-31)33(19-25-9-2-1-3-10-25)38-36(42)30-20-29(26-11-4-5-12-26)22-32(23-30)39-18-8-15-35(39)41;/h1-3,6-7,9-10,13-14,20,22-23,26,31,33-34,37,40H,4-5,8,11-12,15-19,21,24H2,(H,38,42);1H/t31?,33-,34+;/m0./s1.
What are the key properties of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride has a molecular weight of 602.22 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-2-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 44527627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).