(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C24H36N2O6 — CID 97479051

IUPAC(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)C2CCCC2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H36N2O6/c1-29-11-7-10-25-23(27)19-15-26(24(28)16-8-5-6-9-16)14-18(19)17-12-20(30-2)22(32-4)21(13-17)31-3/h12-13,16,18-19H,5-11,14-15H2,1-4H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyZTVCFWNDVZRSTB-RBUKOAKNSA-N
MW448.56 g/mol
LogP2.60
Rot. Bonds10

About (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 97479051) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID97479051
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)C2CCCC2)C[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H36N2O6/c1-29-11-7-10-25-23(27)19-15-26(24(28)16-8-5-6-9-16)14-18(19)17-12-20(30-2)22(32-4)21(13-17)31-3/h12-13,16,18-19H,5-11,14-15H2,1-4H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyZTVCFWNDVZRSTB-RBUKOAKNSA-N
XLogP2.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-(cyclopentanecarbonyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149829
1-(cyclopentanecarbonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826744
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
(3S,4S)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149892
(3R,4R)-1-(3-methoxybenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149927
(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150633
(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396
(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150349
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3S,4R)-1-(cyclopropanecarbonyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150251

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 97479051) is (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@@H]1CN(C(=O)C2CCCC2)C[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZTVCFWNDVZRSTB-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-29-11-7-10-25-23(27)19-15-26(24(28)16-8-5-6-9-16)14-18(19)17-12-20(30-2)22(32-4)21(13-17)31-3/h12-13,16,18-19H,5-11,14-15H2,1-4H3,(H,25,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 448.56 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97479051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).