(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide

C22H39N3O2 — CID 59428226

IUPAC(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
SMILESC[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C22H39N3O2/c1-14-17-12-8-11-16(17)13-25(14)21(27)19(22(2,3)4)24-20(26)18(23)15-9-6-5-7-10-15/h14-19H,5-13,23H2,1-4H3,(H,24,26)/t14-,16+,17-,18+,19-/m1/s1
InChIKeySNWDWYBLCMOXLL-LZBKUMLDSA-N
MW377.57 g/mol
LogP3.07
Rot. Bonds4

About (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide

(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide (PubChem CID 59428226) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
PubChem CID59428226
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Name(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
SMILESC[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C22H39N3O2/c1-14-17-12-8-11-16(17)13-25(14)21(27)19(22(2,3)4)24-20(26)18(23)15-9-6-5-7-10-15/h14-19H,5-13,23H2,1-4H3,(H,24,26)/t14-,16+,17-,18+,19-/m1/s1
InChIKeySNWDWYBLCMOXLL-LZBKUMLDSA-N
XLogP3.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide?
The IUPAC name of (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide (CID 59428226) is (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide is C[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide?
The InChIKey is SNWDWYBLCMOXLL-LZBKUMLDSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-14-17-12-8-11-16(17)13-25(14)21(27)19(22(2,3)4)24-20(26)18(23)15-9-6-5-7-10-15/h14-19H,5-13,23H2,1-4H3,(H,24,26)/t14-,16+,17-,18+,19-/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide?
(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide has a molecular weight of 377.57 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide is sourced from PubChem (CID 59428226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).