3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride

C35H44ClN3O5 — CID 44527465

IUPAC3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCOc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCC3=O)c2)cc(OC)c1.Cl
InChIInChI=1S/C35H43N3O5.ClH/c1-42-30-15-25(16-31(21-30)43-2)22-36-23-33(39)32(17-24-9-4-3-5-10-24)37-35(41)28-18-27(26-11-6-7-12-26)19-29(20-28)38-14-8-13-34(38)40;/h3-5,9-10,15-16,18-21,26,32-33,36,39H,6-8,11-14,17,22-23H2,1-2H3,(H,37,41);1H/t32-,33+;/m0./s1
InChIKeyQZLSBKYWYJGYPP-XWIRJDCTSA-N
MW622.21 g/mol
LogP5.40
Rot. Bonds13

About 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride

3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (PubChem CID 44527465) has the molecular formula C35H44ClN3O5 and a molecular weight of 622.21 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
PubChem CID44527465
Molecular FormulaC35H44ClN3O5
Molecular Weight622.21 g/mol
Exact Mass621.30
IUPAC Name3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCOc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCC3=O)c2)cc(OC)c1.Cl
InChIInChI=1S/C35H43N3O5.ClH/c1-42-30-15-25(16-31(21-30)43-2)22-36-23-33(39)32(17-24-9-4-3-5-10-24)37-35(41)28-18-27(26-11-6-7-12-26)19-29(20-28)38-14-8-13-34(38)40;/h3-5,9-10,15-16,18-21,26,32-33,36,39H,6-8,11-14,17,22-23H2,1-2H3,(H,37,41);1H/t32-,33+;/m0./s1
InChIKeyQZLSBKYWYJGYPP-XWIRJDCTSA-N
XLogP5.40
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The IUPAC name of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (CID 44527465) is 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The canonical SMILES for 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is COc1cc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCC3=O)c2)cc(OC)c1.Cl.
What is the InChIKey of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The InChIKey is QZLSBKYWYJGYPP-XWIRJDCTSA-N. The full InChI is InChI=1S/C35H43N3O5.ClH/c1-42-30-15-25(16-31(21-30)43-2)22-36-23-33(39)32(17-24-9-4-3-5-10-24)37-35(41)28-18-27(26-11-6-7-12-26)19-29(20-28)38-14-8-13-34(38)40;/h3-5,9-10,15-16,18-21,26,32-33,36,39H,6-8,11-14,17,22-23H2,1-2H3,(H,37,41);1H/t32-,33+;/m0./s1.
What are the key properties of 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride has a molecular weight of 622.21 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[(2S,3R)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 44527465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).