(3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate

C49H76N6O12 — CID 159710434

About (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate

(3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate (PubChem CID 159710434) has the molecular formula C49H76N6O12 and a molecular weight of 941.18 g/mol. Its IUPAC name is (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate.

Molecular Properties

• Compound Name: (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate
• PubChem CID: 159710434
• Molecular Formula: C49H76N6O12
• Molecular Weight: 941.18 g/mol
• Exact Mass: 940.55
• IUPAC Name: (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(C(=O)O)CN2C(=O)C1CC1)C1CCCCC1.COC(=O)C1CN(C(=O)C2CC2)[C@@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)[C@H]12
• InChI: InChI=1S/C25H39N3O6.C24H37N3O6/c1-25(2,3)34-24(32)26-19(15-8-6-5-7-9-15)22(30)27-13-12-18-20(27)17(23(31)33-4)14-28(18)21(29)16-10-11-16;1-24(2,3)33-23(32)25-18(14-7-5-4-6-8-14)21(29)26-12-11-17-19(26)16(22(30)31)13-27(17)20(28)15-9-10-15/h15-20H,5-14H2,1-4H3,(H,26,32);14-19H,4-13H2,1-3H3,(H,25,32)(H,30,31)/t17?,18-,19+,20-;16?,17-,18+,19-/m11/s1
• InChIKey: MYTMXEHBFOQKCK-HWJJUGAYSA-N
• XLogP: 4.85
• TPSA: 221.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.18
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate?

The IUPAC name of (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate (CID 159710434) is (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate.

What is the SMILES notation for (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate?

The canonical SMILES for (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(C(=O)O)CN2C(=O)C1CC1)C1CCCCC1.COC(=O)C1CN(C(=O)C2CC2)[C@@H]2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)[C@H]12.

What is the InChIKey of (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate?

The InChIKey is MYTMXEHBFOQKCK-HWJJUGAYSA-N. The full InChI is InChI=1S/C25H39N3O6.C24H37N3O6/c1-25(2,3)34-24(32)26-19(15-8-6-5-7-9-15)22(30)27-13-12-18-20(27)17(23(31)33-4)14-28(18)21(29)16-10-11-16;1-24(2,3)33-23(32)25-18(14-7-5-4-6-8-14)21(29)26-12-11-17-19(26)16(22(30)31)13-27(17)20(28)15-9-10-15/h15-20H,5-14H2,1-4H3,(H,26,32);14-19H,4-13H2,1-3H3,(H,25,32)(H,30,31)/t17?,18-,19+,20-;16?,17-,18+,19-/m11/s1.

What are the key properties of (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate?

(3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate has a molecular weight of 941.18 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid;methyl (3aR,6aR)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylate is sourced from PubChem (CID 159710434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).