(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide

C20H37N3O2 — CID 66971068

IUPAC(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C
InChIInChI=1S/C20H37N3O2/c1-19(2,3)18(25)23(14-8-10-20(4,5)11-9-14)15-12-16(17(24)21-6)22(7)13-15/h14-16H,8-13H2,1-7H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyQQQQTIALNMUTHG-HOTGVXAUSA-N
MW351.54 g/mol
LogP2.65
Rot. Bonds3

About (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide

(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 66971068) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide
PubChem CID66971068
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C
InChIInChI=1S/C20H37N3O2/c1-19(2,3)18(25)23(14-8-10-20(4,5)11-9-14)15-12-16(17(24)21-6)22(7)13-15/h14-16H,8-13H2,1-7H3,(H,21,24)/t15-,16-/m0/s1
InChIKeyQQQQTIALNMUTHG-HOTGVXAUSA-N
XLogP2.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide (CID 66971068) is (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C.
What is the InChIKey of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide?
The InChIKey is QQQQTIALNMUTHG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-19(2,3)18(25)23(14-8-10-20(4,5)11-9-14)15-12-16(17(24)21-6)22(7)13-15/h14-16H,8-13H2,1-7H3,(H,21,24)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide?
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 351.54 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66971068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).