N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide

C20H36N4O3 — CID 140543695

IUPACN'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide
SMILESCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C(N)=O)C2CCC(C)(C)CC2)CN1
InChIInChI=1S/C20H36N4O3/c1-19(2)9-7-13(8-10-19)24(18(27)20(3,4)17(21)26)14-11-15(22-12-14)16(25)23(5)6/h13-15,22H,7-12H2,1-6H3,(H2,21,26)/t14-,15-/m0/s1
InChIKeyCWCVCFSYGLVMPM-GJZGRUSLSA-N
MW380.53 g/mol
LogP1.11
Rot. Bonds5

About N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide

N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide (PubChem CID 140543695) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide
PubChem CID140543695
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC NameN'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide
SMILESCN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C(N)=O)C2CCC(C)(C)CC2)CN1
InChIInChI=1S/C20H36N4O3/c1-19(2)9-7-13(8-10-19)24(18(27)20(3,4)17(21)26)14-11-15(22-12-14)16(25)23(5)6/h13-15,22H,7-12H2,1-6H3,(H2,21,26)/t14-,15-/m0/s1
InChIKeyCWCVCFSYGLVMPM-GJZGRUSLSA-N
XLogP1.11
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-(4,4-dimethylcyclohexyl)amino]-2,2-dimethyl-3-oxopropyl]carbamate
CID 66971025
N-[(3S,5S)-5-(acetamidomethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 66971273
N-(4,4-dimethylcyclohexyl)-N-[(3S,5S)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]acetamide
CID 67356673
4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 19907192
(2S,4R)-N,N-dimethyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
CID 25181103
(2R,4S)-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 67428867
2-(aminomethyl)-N-(4,4-dimethylcyclohexyl)-N,2-dimethylbutanamide
CID 114290836
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826348
(2R)-N,N-dimethylazetidine-2-carboxamide
CID 124537269
(2R)-2-amino-N-(4,4-dimethylcyclohexyl)-N,3,3-trimethylbutanamide
CID 113353538
[(3R,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 67429484
N-(4,4-dimethylcyclohexyl)-N,3-dimethylpyrrolidine-2-carboxamide
CID 102779740

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide?
The IUPAC name of N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide (CID 140543695) is N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide is CN(C)C(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C(N)=O)C2CCC(C)(C)CC2)CN1.
What is the InChIKey of N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide?
The InChIKey is CWCVCFSYGLVMPM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-19(2)9-7-13(8-10-19)24(18(27)20(3,4)17(21)26)14-11-15(22-12-14)16(25)23(5)6/h13-15,22H,7-12H2,1-6H3,(H2,21,26)/t14-,15-/m0/s1.
What are the key properties of N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide?
N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide has a molecular weight of 380.53 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]-N'-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 140543695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).