N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide

C28H44N4O5 — CID 23994933

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(CC(C)C)C(=O)c2ccc(OC)cc2)CC1C(=O)NCC1CCCC(CN)C1
InChIInChI=1S/C28H44N4O5/c1-19(2)16-31(28(35)22-8-10-24(37-4)11-9-22)23-13-25(32(17-23)26(33)18-36-3)27(34)30-15-21-7-5-6-20(12-21)14-29/h8-11,19-21,23,25H,5-7,12-18,29H2,1-4H3,(H,30,34)
InChIKeyMUOVANLDKUHCPI-UHFFFAOYSA-N
MW516.68 g/mol
LogP2.29
Rot. Bonds11

About N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23994933) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
PubChem CID23994933
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(CC(C)C)C(=O)c2ccc(OC)cc2)CC1C(=O)NCC1CCCC(CN)C1
InChIInChI=1S/C28H44N4O5/c1-19(2)16-31(28(35)22-8-10-24(37-4)11-9-22)23-13-25(32(17-23)26(33)18-36-3)27(34)30-15-21-7-5-6-20(12-21)14-29/h8-11,19-21,23,25H,5-7,12-18,29H2,1-4H3,(H,30,34)
InChIKeyMUOVANLDKUHCPI-UHFFFAOYSA-N
XLogP2.29
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-1-(4-fluorobenzoyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23991649
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 23741945
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23966783
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23909179
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropyl-(2-methoxyacetyl)amino]-1-(3-methoxybenzoyl)piperidine-2-carboxamide
CID 23765802
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23849089
ethyl 3-[cyclopropyl-(4-methoxybenzoyl)amino]-2-methylpropanoate
CID 84559994
4-methoxy-N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 23735619
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 23797419
(2R)-N-(4-aminocyclohexyl)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23762319
N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103691139
4-(aminomethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 119272533

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide (CID 23994933) is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is COCC(=O)N1CC(N(CC(C)C)C(=O)c2ccc(OC)cc2)CC1C(=O)NCC1CCCC(CN)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is MUOVANLDKUHCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-19(2)16-31(28(35)22-8-10-24(37-4)11-9-22)23-13-25(32(17-23)26(33)18-36-3)27(34)30-15-21-7-5-6-20(12-21)14-29/h8-11,19-21,23,25H,5-7,12-18,29H2,1-4H3,(H,30,34).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[(4-methoxybenzoyl)-(2-methylpropyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23994933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).