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

C29H42N4O3 — CID 23909179

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide
SMILESNCC1CCCC(CNC(=O)C2CC(N(CCc3ccccc3)C(=O)C3CC3)CN2C(=O)C2CC2)C1
InChIInChI=1S/C29H42N4O3/c30-17-21-7-4-8-22(15-21)18-31-27(34)26-16-25(19-33(26)29(36)24-11-12-24)32(28(35)23-9-10-23)14-13-20-5-2-1-3-6-20/h1-3,5-6,21-26H,4,7-19,30H2,(H,31,34)
InChIKeyCGOAOHTXAQGFKZ-UHFFFAOYSA-N
MW494.68 g/mol
LogP2.73
Rot. Bonds10

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

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23909179) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23909179
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide
SMILESNCC1CCCC(CNC(=O)C2CC(N(CCc3ccccc3)C(=O)C3CC3)CN2C(=O)C2CC2)C1
InChIInChI=1S/C29H42N4O3/c30-17-21-7-4-8-22(15-21)18-31-27(34)26-16-25(19-33(26)29(36)24-11-12-24)32(28(35)23-9-10-23)14-13-20-5-2-1-3-6-20/h1-3,5-6,21-26H,4,7-19,30H2,(H,31,34)
InChIKeyCGOAOHTXAQGFKZ-UHFFFAOYSA-N
XLogP2.73
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 23741945
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23736348
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-(2-phenylethylamino)piperidine-2-carboxamide
CID 23940908
(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23989821
N-(2-aminoethyl)-4-[2-phenylethyl(thiophene-2-carbonyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23967393
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(2-methoxyacetyl)-4-[2-methoxyethyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
CID 23881678
(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(5-methylthiophen-2-yl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23881617
N-[[3-(aminomethyl)cyclohexyl]methyl]-4-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23966783
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]pyrrolidine-2-carboxamide
CID 23988309
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 23990374
N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23908203
(2R)-1-acetyl-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[cyclopropanecarbonyl(2-methylpropyl)amino]piperidine-2-carboxamide
CID 23906764

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide (CID 23909179) is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide is NCC1CCCC(CNC(=O)C2CC(N(CCc3ccccc3)C(=O)C3CC3)CN2C(=O)C2CC2)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is CGOAOHTXAQGFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O3/c30-17-21-7-4-8-22(15-21)18-31-27(34)26-16-25(19-33(26)29(36)24-11-12-24)32(28(35)23-9-10-23)14-13-20-5-2-1-3-6-20/h1-3,5-6,21-26H,4,7-19,30H2,(H,31,34).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide?
N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-phenylethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23909179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).