(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

C23H41N3O2 — CID 59428198

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-cyclohexyl-2-(methylamino)acetamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H41N3O2/c1-15-18-13-9-12-17(18)14-26(15)22(28)20(23(2,3)4)25-21(27)19(24-5)16-10-7-6-8-11-16/h15-20,24H,6-14H2,1-5H3,(H,25,27)/t15-,17+,18-,19+,20-/m1/s1
InChIKeyBHHYALGXFVVDCB-MTEHYEEQSA-N
MW391.60 g/mol
LogP3.33
Rot. Bonds5

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-cyclohexyl-2-(methylamino)acetamide

(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 (PubChem CID 59428198) has the molecular formula C23H41N3O2 and a molecular weight of 391.60 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-cyclohexyl-2-(methylamino)acetamide.

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-cyclohexyl-2-(methylamino)acetamide
PubChem CID59428198
Molecular FormulaC23H41N3O2
Molecular Weight391.60 g/mol
Exact Mass391.32
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-cyclohexyl-2-(methylamino)acetamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H41N3O2/c1-15-18-13-9-12-17(18)14-26(15)22(28)20(23(2,3)4)25-21(27)19(24-5)16-10-7-6-8-11-16/h15-20,24H,6-14H2,1-5H3,(H,25,27)/t15-,17+,18-,19+,20-/m1/s1
InChIKeyBHHYALGXFVVDCB-MTEHYEEQSA-N
XLogP3.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.33
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-cyclohexyl-2-(methylamino)acetamide 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
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
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
(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
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-amino-3,3-dimethyl-1-[(3R)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]butan-1-one
CID 70860436
(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
(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
tert-butyl 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-carboxylate
CID 74074000
methyl N-[(2R)-1-[[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-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]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70884555
N-[1-cyclohexyl-2-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 170035929
(3S,3aS,6aR)-2-[(2R)-2-[[(2S)-2-cyclopentyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-[[(2S)-3-methylbutan-2-yl]amino]-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 10190243

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-cyclohexyl-2-(methylamino)acetamide?
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-cyclohexyl-2-(methylamino)acetamide (CID 59428198) 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-cyclohexyl-2-(methylamino)acetamide.
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-cyclohexyl-2-(methylamino)acetamide?
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-cyclohexyl-2-(methylamino)acetamide is CN[C@H](C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C)C(C)(C)C)C1CCCCC1.
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-cyclohexyl-2-(methylamino)acetamide?
The InChIKey is BHHYALGXFVVDCB-MTEHYEEQSA-N. The full InChI is InChI=1S/C23H41N3O2/c1-15-18-13-9-12-17(18)14-26(15)22(28)20(23(2,3)4)25-21(27)19(24-5)16-10-7-6-8-11-16/h15-20,24H,6-14H2,1-5H3,(H,25,27)/t15-,17+,18-,19+,20-/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-cyclohexyl-2-(methylamino)acetamide?
(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 has a molecular weight of 391.60 g/mol, XLogP of 3.33, 5 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-cyclohexyl-2-(methylamino)acetamide is sourced from PubChem (CID 59428198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).