N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide

C27H47N5O4 — CID 23795614

IUPACN-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N(CCN1CCOCC1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C27H47N5O4/c1-27(2,3)17-24(33)31(11-10-30-12-14-36-15-13-30)22-16-23(32(18-22)26(35)19-4-5-19)25(34)29-21-8-6-20(28)7-9-21/h19-23H,4-18,28H2,1-3H3,(H,29,34)
InChIKeyWUYFBHVTMMMQTR-UHFFFAOYSA-N
MW505.70 g/mol
LogP1.35
Rot. Bonds8

About N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23795614) has the molecular formula C27H47N5O4 and a molecular weight of 505.70 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
PubChem CID23795614
Molecular FormulaC27H47N5O4
Molecular Weight505.70 g/mol
Exact Mass505.36
IUPAC NameN-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N(CCN1CCOCC1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)C2CC2)C1
InChIInChI=1S/C27H47N5O4/c1-27(2,3)17-24(33)31(11-10-30-12-14-36-15-13-30)22-16-23(32(18-22)26(35)19-4-5-19)25(34)29-21-8-6-20(28)7-9-21/h19-23H,4-18,28H2,1-3H3,(H,29,34)
InChIKeyWUYFBHVTMMMQTR-UHFFFAOYSA-N
XLogP1.35
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-cyclopropyl-N-methyl-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 75529695
(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[2-(4-piperazin-1-ylbutoxy)ethyl]pyrrolidine-2-carboxamide
CID 178815740
(2S,4S)-4-amino-1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 56706547
2-[[(3S)-1-[(2S,3S)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 90965273
1-[3,3-Dimethyl-2-[[2-(2-piperazin-1-ylethoxy)acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 142368960
2-methyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
CID 171725361
2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
CID 171725369
2-methyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride
CID 174159659
2,2-dimethyl-N-(4-methylcyclohexyl)-N-[(3S,5S)-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide;hydrochloride
CID 174159687
1-cyclohexyl-N-(3-morpholin-4-ium-4-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 3319859
N-[1-(2-methoxyacetyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-(2-morpholin-4-ylethyl)butanamide
CID 23732919
N-[1-(cyclopropanecarbonyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)cyclopropanecarboxamide
CID 23733554

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide (CID 23795614) is N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N(CCN1CCOCC1)C1CC(C(=O)NC2CCC(N)CC2)N(C(=O)C2CC2)C1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is WUYFBHVTMMMQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N5O4/c1-27(2,3)17-24(33)31(11-10-30-12-14-36-15-13-30)22-16-23(32(18-22)26(35)19-4-5-19)25(34)29-21-8-6-20(28)7-9-21/h19-23H,4-18,28H2,1-3H3,(H,29,34).
What are the key properties of N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide?
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 505.70 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-4-[3,3-dimethylbutanoyl(2-morpholin-4-ylethyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23795614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).