N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide

C28H42N4O4 — CID 23741945

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
SMILESCOCCN(C(=O)C1CC1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H42N4O4/c1-19-6-8-22(9-7-19)28(35)32-18-24(31(12-13-36-2)27(34)23-10-11-23)15-25(32)26(33)30-17-21-5-3-4-20(14-21)16-29/h6-9,20-21,23-25H,3-5,10-18,29H2,1-2H3,(H,30,33)
InChIKeyNCAYPFPKFWMXHL-UHFFFAOYSA-N
MW498.67 g/mol
LogP2.34
Rot. Bonds10

About N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 23741945) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID23741945
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
SMILESCOCCN(C(=O)C1CC1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H42N4O4/c1-19-6-8-22(9-7-19)28(35)32-18-24(31(12-13-36-2)27(34)23-10-11-23)15-25(32)26(33)30-17-21-5-3-4-20(14-21)16-29/h6-9,20-21,23-25H,3-5,10-18,29H2,1-2H3,(H,30,33)
InChIKeyNCAYPFPKFWMXHL-UHFFFAOYSA-N
XLogP2.34
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide (CID 23741945) is N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide is COCCN(C(=O)C1CC1)C1CC(C(=O)NCC2CCCC(CN)C2)N(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is NCAYPFPKFWMXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-19-6-8-22(9-7-19)28(35)32-18-24(31(12-13-36-2)27(34)23-10-11-23)15-25(32)26(33)30-17-21-5-3-4-20(14-21)16-29/h6-9,20-21,23-25H,3-5,10-18,29H2,1-2H3,(H,30,33).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23741945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).