(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide

C29H37ClN4O2 — CID 70681742

IUPAC(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C29H37ClN4O2/c30-24-10-8-21(9-11-24)12-14-31-28(35)26-19-34(17-23-6-7-23)20-27(26)29(36)32-25-13-15-33(18-25)16-22-4-2-1-3-5-22/h1-5,8-11,23,25-27H,6-7,12-20H2,(H,31,35)(H,32,36)/t25?,26-,27+/m0/s1
InChIKeyUQJBGEOAAMLJGW-GDRMZMBQSA-N
MW509.09 g/mol
LogP3.35
Rot. Bonds10

About (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide

(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide (PubChem CID 70681742) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide
PubChem CID70681742
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC Name(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C29H37ClN4O2/c30-24-10-8-21(9-11-24)12-14-31-28(35)26-19-34(17-23-6-7-23)20-27(26)29(36)32-25-13-15-33(18-25)16-22-4-2-1-3-5-22/h1-5,8-11,23,25-27H,6-7,12-20H2,(H,31,35)(H,32,36)/t25?,26-,27+/m0/s1
InChIKeyUQJBGEOAAMLJGW-GDRMZMBQSA-N
XLogP3.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.09
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
1-benzyl-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4880709
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(isobutylamino)butan-1-one
CID 25221148
(3S)-N-[(3-chloro-4-fluorophenyl)-(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 166899009
1-benzyl-N-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4877450
1-Cyclohexyl-4-(1-(phenyl(4-chlorophenyl)methyl)piperazine-4-carbonyl)pyrrolidin-2-one
CID 16077262
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 4129974
(4-(1-((benzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44442931
(4-(1-((benzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-cyclopentylpyrrolidin-3-yl)methanone
CID 44442995
1-((3R,4S)-3-(1-(1-((benzylamino)methyl)cyclohexyl)piperazine-4-carbonyl)-4-(4-chlorophenyl)pyrrolidin-1-yl)ethanone
CID 44442999
1-((3R,4S)-3-(1-(1-((benzylamino)methyl)cyclohexyl)piperazine-4-carbonyl)-4-(4-chlorophenyl)pyrrolidin-1-yl)propan-1-one
CID 44443000
1-((3R,4S)-3-(1-(1-((benzylamino)methyl)cyclohexyl)piperazine-4-carbonyl)-4-(4-chlorophenyl)pyrrolidin-1-yl)butan-1-one
CID 44443001

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide (CID 70681742) is (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide is O=C(NCCc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide?
The InChIKey is UQJBGEOAAMLJGW-GDRMZMBQSA-N. The full InChI is InChI=1S/C29H37ClN4O2/c30-24-10-8-21(9-11-24)12-14-31-28(35)26-19-34(17-23-6-7-23)20-27(26)29(36)32-25-13-15-33(18-25)16-22-4-2-1-3-5-22/h1-5,8-11,23,25-27H,6-7,12-20H2,(H,31,35)(H,32,36)/t25?,26-,27+/m0/s1.
What are the key properties of (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide?
(3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide has a molecular weight of 509.09 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-N-(1-benzylpyrrolidin-3-yl)-4-N-[2-(4-chlorophenyl)ethyl]-1-(cyclopropylmethyl)pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 70681742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).