N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

C27H36N4O2S — CID 23793310

IUPACN-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESNC1CCC(NC(=O)C2CC(N(Cc3ccccc3)Cc3cccs3)CN2C(=O)C2CC2)CC1
InChIInChI=1S/C27H36N4O2S/c28-21-10-12-22(13-11-21)29-26(32)25-15-23(17-31(25)27(33)20-8-9-20)30(18-24-7-4-14-34-24)16-19-5-2-1-3-6-19/h1-7,14,20-23,25H,8-13,15-18,28H2,(H,29,32)
InChIKeyIRLNDPWJXJUJCF-UHFFFAOYSA-N
MW480.68 g/mol
LogP3.52
Rot. Bonds8

About N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 23793310) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID23793310
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC NameN-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESNC1CCC(NC(=O)C2CC(N(Cc3ccccc3)Cc3cccs3)CN2C(=O)C2CC2)CC1
InChIInChI=1S/C27H36N4O2S/c28-21-10-12-22(13-11-21)29-26(32)25-15-23(17-31(25)27(33)20-8-9-20)30(18-24-7-4-14-34-24)16-19-5-2-1-3-6-19/h1-7,14,20-23,25H,8-13,15-18,28H2,(H,29,32)
InChIKeyIRLNDPWJXJUJCF-UHFFFAOYSA-N
XLogP3.52
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23762259
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23988309
N-(4-aminocyclohexyl)-4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23851007
N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(2-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23795452
(2R)-N-(4-aminocyclohexyl)-4-[benzyl(2-methoxyethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23793454
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(2-methylphenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23961817
(2R)-1-acetyl-N-(4-aminocyclohexyl)-4-[benzyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23795098
(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23989821
(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23993711
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[2-methylpropyl-[(4-nitrophenyl)methyl]amino]piperidine-2-carboxamide
CID 23823300
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23735050
(2R)-N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23938929

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 23793310) is N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is NC1CCC(NC(=O)C2CC(N(Cc3ccccc3)Cc3cccs3)CN2C(=O)C2CC2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is IRLNDPWJXJUJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c28-21-10-12-22(13-11-21)29-26(32)25-15-23(17-31(25)27(33)20-8-9-20)30(18-24-7-4-14-34-24)16-19-5-2-1-3-6-19/h1-7,14,20-23,25H,8-13,15-18,28H2,(H,29,32).
What are the key properties of N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 480.68 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[benzyl(thiophen-2-ylmethyl)amino]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23793310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).