N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide

C30H40ClN3O4 — CID 22958086

IUPACN-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide
SMILESO=C(CCC1CCCC1)NC(Cc1ccc(Cl)cc1)C(O)C(O)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H40ClN3O4/c31-24-13-10-22(11-14-24)18-26(33-27(35)15-12-21-6-4-5-7-21)28(36)29(37)30(38)32-25-16-17-34(20-25)19-23-8-2-1-3-9-23/h1-3,8-11,13-14,21,25-26,28-29,36-37H,4-7,12,15-20H2,(H,32,38)(H,33,35)
InChIKeyGGWDUWJZHHVUJE-UHFFFAOYSA-N
MW542.12 g/mol
LogP3.45
Rot. Bonds12

About N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide

N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide (PubChem CID 22958086) has the molecular formula C30H40ClN3O4 and a molecular weight of 542.12 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide
PubChem CID22958086
Molecular FormulaC30H40ClN3O4
Molecular Weight542.12 g/mol
Exact Mass541.27
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide
SMILESO=C(CCC1CCCC1)NC(Cc1ccc(Cl)cc1)C(O)C(O)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H40ClN3O4/c31-24-13-10-22(11-14-24)18-26(33-27(35)15-12-21-6-4-5-7-21)28(36)29(37)30(38)32-25-16-17-34(20-25)19-23-8-2-1-3-9-23/h1-3,8-11,13-14,21,25-26,28-29,36-37H,4-7,12,15-20H2,(H,32,38)(H,33,35)
InChIKeyGGWDUWJZHHVUJE-UHFFFAOYSA-N
XLogP3.45
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.12
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(1-benzylpyrrolidin-3-yl)amino]-1-(3,4-dichlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]-4-methylpentanamide
CID 22958092
N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]propanamide
CID 72937332
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
2-amino-N-(1-benzylpyrrolidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119831669
N-(1-benzylpyrrolidin-3-yl)-3-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 72852322
N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 97270800
2-amino-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 54551711
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-4-yl]propanamide
CID 42197580
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide (CID 22958086) is N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide is O=C(CCC1CCCC1)NC(Cc1ccc(Cl)cc1)C(O)C(O)C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide?
The InChIKey is GGWDUWJZHHVUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O4/c31-24-13-10-22(11-14-24)18-26(33-27(35)15-12-21-6-4-5-7-21)28(36)29(37)30(38)32-25-16-17-34(20-25)19-23-8-2-1-3-9-23/h1-3,8-11,13-14,21,25-26,28-29,36-37H,4-7,12,15-20H2,(H,32,38)(H,33,35).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide?
N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide has a molecular weight of 542.12 g/mol, XLogP of 3.45, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-5-(4-chlorophenyl)-4-(3-cyclopentylpropanoylamino)-2,3-dihydroxypentanamide is sourced from PubChem (CID 22958086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).