(2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide

C18H31N3O4 — CID 15547850

IUPAC(2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@]1(NC(=O)C(C)(C)C)CCCC[C@H]1O
InChIInChI=1S/C18H31N3O4/c1-17(2,3)15(24)20-18(10-6-5-9-13(18)22)16(25)21-11-7-8-12(21)14(23)19-4/h12-13,22H,5-11H2,1-4H3,(H,19,23)(H,20,24)/t12-,13+,18-/m0/s1
InChIKeyLCEQDGNZZDBZGR-JCGVRSQUSA-N
MW353.46 g/mol
LogP0.56
Rot. Bonds3

About (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 15547850) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID15547850
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name(2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CCCN1C(=O)[C@]1(NC(=O)C(C)(C)C)CCCC[C@H]1O
InChIInChI=1S/C18H31N3O4/c1-17(2,3)15(24)20-18(10-6-5-9-13(18)22)16(25)21-11-7-8-12(21)14(23)19-4/h12-13,22H,5-11H2,1-4H3,(H,19,23)(H,20,24)/t12-,13+,18-/m0/s1
InChIKeyLCEQDGNZZDBZGR-JCGVRSQUSA-N
XLogP0.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 63709885
3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62229916
N-methyl-1-[2-[1-(methylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxamide
CID 65242353
1-[2-(1-hydroxycyclohexyl)acetyl]-N-methylpiperidine-2-carboxamide
CID 111536630
1-acetyl-N-methylpiperidine-2-carboxamide
CID 10607550
1-[2-(tert-butylamino)acetyl]-N-methylpiperidine-2-carboxamide
CID 78986673
1-(2,2-dimethyl-3-sulfanylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 163963935
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
1-[2-(cyclopentylamino)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 60952576
(2R)-1-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 78922595
1-(2-chloropropanoyl)-N-methylpiperidine-2-carboxamide
CID 60949285

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide (CID 15547850) is (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(NC(=O)C(C)(C)C)CCCC[C@H]1O.
What is the InChIKey of (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LCEQDGNZZDBZGR-JCGVRSQUSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-17(2,3)15(24)20-18(10-6-5-9-13(18)22)16(25)21-11-7-8-12(21)14(23)19-4/h12-13,22H,5-11H2,1-4H3,(H,19,23)(H,20,24)/t12-,13+,18-/m0/s1.
What are the key properties of (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 353.46 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2R)-1-(2,2-dimethylpropanoylamino)-2-hydroxycyclohexanecarbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 15547850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).