(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide

C20H35N3O2 — CID 124734501

IUPAC(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
SMILESCC1CCCC[C@@H]1NC(=O)[C@H](C)N1CCC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C20H35N3O2/c1-15-8-3-4-10-18(15)21-19(24)16(2)23-13-7-9-17(14-23)20(25)22-11-5-6-12-22/h15-18H,3-14H2,1-2H3,(H,21,24)/t15?,16-,17+,18-/m0/s1
InChIKeyMJTUTBVFJNCMOQ-FBVQUNGASA-N
MW349.52 g/mol
LogP2.40
Rot. Bonds4

About (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide

(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide (PubChem CID 124734501) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
PubChem CID124734501
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
SMILESCC1CCCC[C@@H]1NC(=O)[C@H](C)N1CCC[C@@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C20H35N3O2/c1-15-8-3-4-10-18(15)21-19(24)16(2)23-13-7-9-17(14-23)20(25)22-11-5-6-12-22/h15-18H,3-14H2,1-2H3,(H,21,24)/t15?,16-,17+,18-/m0/s1
InChIKeyMJTUTBVFJNCMOQ-FBVQUNGASA-N
XLogP2.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 95622503
methyl 1-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8741766
2-(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-methylcyclohexyl)propanamide
CID 136514098
(3S)-1-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 8543236
(3S)-1-[(2-methylcycloheptyl)carbamoyl]piperidine-3-carboxylic acid
CID 81123969
(2R)-2-[4-(3-hydroxypropyl)piperidin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 97349945
N-(2-methylcycloheptyl)piperidine-1-carboxamide
CID 115665269
N-(2-methylcyclohexyl)piperidine-1-carbothioamide
CID 43384639
N-(2-methylcyclohexyl)-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 134051309
(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 124804974
methyl (3S)-1-[1-(methylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 79037827
1-N,3-N,5-N-tris(2-methylcyclohexyl)pentane-1,3,5-tricarboxamide
CID 139666026

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide (CID 124734501) is (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide is CC1CCCC[C@@H]1NC(=O)[C@H](C)N1CCC[C@@H](C(=O)N2CCCC2)C1.
What is the InChIKey of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide?
The InChIKey is MJTUTBVFJNCMOQ-FBVQUNGASA-N. The full InChI is InChI=1S/C20H35N3O2/c1-15-8-3-4-10-18(15)21-19(24)16(2)23-13-7-9-17(14-23)20(25)22-11-5-6-12-22/h15-18H,3-14H2,1-2H3,(H,21,24)/t15?,16-,17+,18-/m0/s1.
What are the key properties of (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide?
(2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide has a molecular weight of 349.52 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2R)-2-methylcyclohexyl]-2-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 124734501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).