(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C20H31N3O2S — CID 72887166

IUPAC(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)C2CCCC2)CN1Cc1cccs1
InChIInChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)18-12-16(21-19(24)15-8-5-6-9-15)13-23(18)14-17-10-7-11-26-17/h7,10-11,15-16,18H,3-6,8-9,12-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyRGUGMBKREBIILX-WMZOPIPTSA-N
MW377.55 g/mol
LogP2.87
Rot. Bonds7

About (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 72887166) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID72887166
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)C2CCCC2)CN1Cc1cccs1
InChIInChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)18-12-16(21-19(24)15-8-5-6-9-15)13-23(18)14-17-10-7-11-26-17/h7,10-11,15-16,18H,3-6,8-9,12-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
InChIKeyRGUGMBKREBIILX-WMZOPIPTSA-N
XLogP2.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-ethyl-4-(furan-3-carbonylamino)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 72885911
N-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 3218195
(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
CID 72883740
N-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110822076
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl (2S,4R)-4-[(3-hydroxynaphthalene-2-carbonyl)amino]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 42317466
N-ethyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119271520
N-cycloheptyl-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113005435
N-[(3R,5S)-1-(cyclobutanecarbonyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72924058
methyl (2R)-2-phenyl-2-[(2R)-1-(thiophen-2-ylmethyl)piperidin-2-yl]acetate
CID 52945836
(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72862259
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 72887166) is (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)C2CCCC2)CN1Cc1cccs1.
What is the InChIKey of (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is RGUGMBKREBIILX-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-3-22(4-2)20(25)18-12-16(21-19(24)15-8-5-6-9-15)13-23(18)14-17-10-7-11-26-17/h7,10-11,15-16,18H,3-6,8-9,12-14H2,1-2H3,(H,21,24)/t16-,18-/m0/s1.
What are the key properties of (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cyclopentanecarbonylamino)-N,N-diethyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72887166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).