(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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride

C55H99ClN8O13 — CID 162265674

About (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride

(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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride (PubChem CID 162265674) has the molecular formula C55H99ClN8O13 and a molecular weight of 1115.89 g/mol. Its IUPAC name is (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride.

Molecular Properties

• Compound Name: (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride
• PubChem CID: 162265674
• Molecular Formula: C55H99ClN8O13
• Molecular Weight: 1115.89 g/mol
• Exact Mass: 1114.70
• IUPAC Name: (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O)C(C)(C)C.Cl.NC(=O)C(O)C(N)CC1CCC1
• InChI: InChI=1S/C27H46N4O6.C19H32N2O5.C8H16N2O2.CH4.ClH/c1-26(2,3)21(30-25(36)37-27(4,5)6)24(35)31-14-16-11-8-12-17(16)19(31)23(34)29-18(20(32)22(28)33)13-15-9-7-10-15;1-18(2,3)14(20-17(25)26-19(4,5)6)15(22)21-10-11-8-7-9-12(11)13(21)16(23)24;9-6(7(11)8(10)12)4-5-2-1-3-5;;/h15-21,32H,7-14H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36);11-14H,7-10H2,1-6H3,(H,20,25)(H,23,24);5-7,11H,1-4,9H2,(H2,10,12);1H4;1H/t16-,17-,18?,19-,20?,21+;11-,12-,13-,14+;;;/m00.../s1
• InChIKey: CJUNSHNEJQNKQF-WXBMEIRISA-N
• XLogP: 5.12
• TPSA: 336.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride?

The IUPAC name of (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride (CID 162265674) is (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride.

What is the SMILES notation for (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride?

The canonical SMILES for (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride is C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O)C(C)(C)C.Cl.NC(=O)C(O)C(N)CC1CCC1.

What is the InChIKey of (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride?

The InChIKey is CJUNSHNEJQNKQF-WXBMEIRISA-N. The full InChI is InChI=1S/C27H46N4O6.C19H32N2O5.C8H16N2O2.CH4.ClH/c1-26(2,3)21(30-25(36)37-27(4,5)6)24(35)31-14-16-11-8-12-17(16)19(31)23(34)29-18(20(32)22(28)33)13-15-9-7-10-15;1-18(2,3)14(20-17(25)26-19(4,5)6)15(22)21-10-11-8-7-9-12(11)13(21)16(23)24;9-6(7(11)8(10)12)4-5-2-1-3-5;;/h15-21,32H,7-14H2,1-6H3,(H2,28,33)(H,29,34)(H,30,36);11-14H,7-10H2,1-6H3,(H,20,25)(H,23,24);5-7,11H,1-4,9H2,(H2,10,12);1H4;1H/t16-,17-,18?,19-,20?,21+;11-,12-,13-,14+;;;/m00.../s1.

What are the key properties of (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride?

(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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride has a molecular weight of 1115.89 g/mol, XLogP of 5.12, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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;3-amino-4-cyclobutyl-2-hydroxybutanamide;tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;hydrochloride is sourced from PubChem (CID 162265674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).