N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

C21H36N4O4 — CID 23765303

IUPACN-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(C(=O)C(C)C)C2CC2)CC1C(=O)NC1CCC(N)CC1
InChIInChI=1S/C21H36N4O4/c1-13(2)21(28)25(16-8-9-16)17-10-18(24(11-17)19(26)12-29-3)20(27)23-15-6-4-14(22)5-7-15/h13-18H,4-12,22H2,1-3H3,(H,23,27)
InChIKeyUPOMDQHUDSBQOK-UHFFFAOYSA-N
MW408.54 g/mol
LogP0.64
Rot. Bonds7

About N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide (PubChem CID 23765303) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
PubChem CID23765303
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC NameN-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
SMILESCOCC(=O)N1CC(N(C(=O)C(C)C)C2CC2)CC1C(=O)NC1CCC(N)CC1
InChIInChI=1S/C21H36N4O4/c1-13(2)21(28)25(16-8-9-16)17-10-18(24(11-17)19(26)12-29-3)20(27)23-15-6-4-14(22)5-7-15/h13-18H,4-12,22H2,1-3H3,(H,23,27)
InChIKeyUPOMDQHUDSBQOK-UHFFFAOYSA-N
XLogP0.64
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 26762722
(3S,12R,15R,21S)-12-(aminomethyl)-3-tert-butyl-15-propan-2-yl-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
CID 166916397
N-(4-aminocyclohexyl)-4-[cyclopropanecarbonyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23736516
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[cyclopropanecarbonyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23737210
N-[1-(cyclopropanecarbonyl)-5-(1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 23739203
1-acetyl-N-(2-aminoethyl)-4-[2-methylpropanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23763310
1-[4-[Cyclohexylmethyl(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 23763988
N-(2-aminoethyl)-4-[cyclohexylmethyl(2-methylpropyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
CID 23766073
N-(2-aminoethyl)-1-(2-methoxyacetyl)-4-[2-methylpropanoyl(2-methylpropyl)amino]pyrrolidine-2-carboxamide
CID 23768450
1-[4-[Cyclohexylmethyl(cyclopropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 23768474
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 23790413
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
CID 23795614

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide (CID 23765303) is N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide is COCC(=O)N1CC(N(C(=O)C(C)C)C2CC2)CC1C(=O)NC1CCC(N)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
The InChIKey is UPOMDQHUDSBQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-13(2)21(28)25(16-8-9-16)17-10-18(24(11-17)19(26)12-29-3)20(27)23-15-6-4-14(22)5-7-15/h13-18H,4-12,22H2,1-3H3,(H,23,27).
What are the key properties of N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-[cyclopropyl(2-methylpropanoyl)amino]-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23765303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).