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

C22H37N3O3 — CID 89040025

IUPAC(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C=O
InChIInChI=1S/C22H37N3O3/c1-22(2,3)19(24-20(27)18(23)14-8-5-4-6-9-14)21(28)25-12-15-10-7-11-16(15)17(25)13-26/h13-19H,4-12,23H2,1-3H3,(H,24,27)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyLGYOYEAKUJSUAO-QXCZDIPSSA-N
MW391.56 g/mol
LogP2.25
Rot. Bonds5

About (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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-[(3S,3aS,6aR)-3-formyl-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 89040025) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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-[(3S,3aS,6aR)-3-formyl-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 CID89040025
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C=O
InChIInChI=1S/C22H37N3O3/c1-22(2,3)19(24-20(27)18(23)14-8-5-4-6-9-14)21(28)25-12-15-10-7-11-16(15)17(25)13-26/h13-19H,4-12,23H2,1-3H3,(H,24,27)/t15-,16-,17+,18-,19+/m0/s1
InChIKeyLGYOYEAKUJSUAO-QXCZDIPSSA-N
XLogP2.25
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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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Related Compounds

(2S)-N-[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 58855739
tert-butyl (3R,3aR,6aS)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 97053755
2-cyclohexyl-N-[1-(3-formyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[2-(2-oxo-2-pyrazin-2-ylethyl)cyclobutyl]acetamide
CID 123317276
(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-cyclohexyl-2-(methylamino)acetamide
CID 59428198
(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 67424704
benzyl N-[2-[[(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]amino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 59403556
1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 58855748
(3S,3aS,6aR)-2-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 66656972
ethyl (3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 142118856
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
CID 70702377
(3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 70838623
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59677749

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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-[(3S,3aS,6aR)-3-formyl-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 89040025) is (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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-[(3S,3aS,6aR)-3-formyl-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-[(3S,3aS,6aR)-3-formyl-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 CC(C)(C)[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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 LGYOYEAKUJSUAO-QXCZDIPSSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-22(2,3)19(24-20(27)18(23)14-8-5-4-6-9-14)21(28)25-12-15-10-7-11-16(15)17(25)13-26/h13-19H,4-12,23H2,1-3H3,(H,24,27)/t15-,16-,17+,18-,19+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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-[(3S,3aS,6aR)-3-formyl-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 391.56 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-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 89040025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).