(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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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

C55H93IN8O13 — CID 160526072

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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

(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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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 (PubChem CID 160526072) has the molecular formula C55H93IN8O13 and a molecular weight of 1201.30 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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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.

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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
• PubChem CID: 160526072
• Molecular Formula: C55H93IN8O13
• Molecular Weight: 1201.30 g/mol
• Exact Mass: 1200.59
• 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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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
• SMILES: 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.NC(=O)C(O)C(CC1CCC1)/N=C/I
• InChI: InChI=1S/C27H46N4O6.C19H32N2O5.C9H15IN2O2/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;10-5-12-7(8(13)9(11)14)4-6-2-1-3-6/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);5-8,13H,1-4H2,(H2,11,14)/b;;12-5+/t16-,17-,18?,19-,20?,21+;11-,12-,13-,14+;/m00./s1
• InChIKey: QUXFYUBNBMWTII-ZAGHAIATSA-N
• XLogP: 5.57
• TPSA: 322.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.30
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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?

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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 (CID 160526072) 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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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.

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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?

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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 is 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.NC(=O)C(O)C(CC1CCC1)/N=C/I.

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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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?

The InChIKey is QUXFYUBNBMWTII-ZAGHAIATSA-N. The full InChI is InChI=1S/C27H46N4O6.C19H32N2O5.C9H15IN2O2/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;10-5-12-7(8(13)9(11)14)4-6-2-1-3-6/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);5-8,13H,1-4H2,(H2,11,14)/b;;12-5+/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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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?

(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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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 has a molecular weight of 1201.30 g/mol, XLogP of 5.57, 16 rotatable bonds, 8 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;N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)methanimidoyl iodide;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 is sourced from PubChem (CID 160526072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).