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

C26H45N3O4 — CID 97053755

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C26H45N3O4/c1-25(2,3)21(28-22(30)19(27)16-11-8-7-9-12-16)23(31)29-15-17-13-10-14-18(17)20(29)24(32)33-26(4,5)6/h16-21H,7-15,27H2,1-6H3,(H,28,30)/t17-,18-,19+,20-,21-/m1/s1
InChIKeyLLEPKFITUHEOIF-YMQHIKHWSA-N
MW463.66 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 97053755) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID97053755
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C26H45N3O4/c1-25(2,3)21(28-22(30)19(27)16-11-8-7-9-12-16)23(31)29-15-17-13-10-14-18(17)20(29)24(32)33-26(4,5)6/h16-21H,7-15,27H2,1-6H3,(H,28,30)/t17-,18-,19+,20-,21-/m1/s1
InChIKeyLLEPKFITUHEOIF-YMQHIKHWSA-N
XLogP3.39
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
(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 (3S,3aS,6aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 141277636
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 54759248
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
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
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
(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
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate;tert-butyl (3S,3aS,6aR)-2-[(2S)-2,3,3-trimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 161467789
(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;ethyl (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-carboxylate
CID 159539063
benzyl (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-carboxylate
CID 59677764
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[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 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?
The InChIKey is LLEPKFITUHEOIF-YMQHIKHWSA-N. The full InChI is InChI=1S/C26H45N3O4/c1-25(2,3)21(28-22(30)19(27)16-11-8-7-9-12-16)23(31)29-15-17-13-10-14-18(17)20(29)24(32)33-26(4,5)6/h16-21H,7-15,27H2,1-6H3,(H,28,30)/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.66 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97053755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).