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

C36H44ClN3O3 — CID 44527639

IUPAC3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCc2ccccc21)c1cc(C2CCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C36H43N3O3.ClH/c40-34(24-37-32-17-8-15-27-14-6-7-16-31(27)32)33(20-25-10-2-1-3-11-25)38-36(42)29-21-28(26-12-4-5-13-26)22-30(23-29)39-19-9-18-35(39)41;/h1-3,6-7,10-11,14,16,21-23,26,32-34,37,40H,4-5,8-9,12-13,15,17-20,24H2,(H,38,42);1H/t32?,33-,34+;/m0./s1
InChIKeyDJYIZKHFECKKNJ-WPNYWJTLSA-N
MW602.22 g/mol
LogP6.26
Rot. Bonds10

About 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-1-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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (PubChem CID 44527639) 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-1-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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
PubChem CID44527639
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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
SMILESCl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCc2ccccc21)c1cc(C2CCCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C36H43N3O3.ClH/c40-34(24-37-32-17-8-15-27-14-6-7-16-31(27)32)33(20-25-10-2-1-3-11-25)38-36(42)29-21-28(26-12-4-5-13-26)22-30(23-29)39-19-9-18-35(39)41;/h1-3,6-7,10-11,14,16,21-23,26,32-34,37,40H,4-5,8-9,12-13,15,17-20,24H2,(H,38,42);1H/t32?,33-,34+;/m0./s1
InChIKeyDJYIZKHFECKKNJ-WPNYWJTLSA-N
XLogP6.26
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 ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-1-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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride (CID 44527639) is 3-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(1,2,3,4-tetrahydronaphthalen-1-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-1-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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is Cl.O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCCc2ccccc21)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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride?
The InChIKey is DJYIZKHFECKKNJ-WPNYWJTLSA-N. The full InChI is InChI=1S/C36H43N3O3.ClH/c40-34(24-37-32-17-8-15-27-14-6-7-16-31(27)32)33(20-25-10-2-1-3-11-25)38-36(42)29-21-28(26-12-4-5-13-26)22-30(23-29)39-19-9-18-35(39)41;/h1-3,6-7,10-11,14,16,21-23,26,32-34,37,40H,4-5,8-9,12-13,15,17-20,24H2,(H,38,42);1H/t32?,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-1-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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride has a molecular weight of 602.22 g/mol, XLogP of 6.26, 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-1-ylamino)butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 44527639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).