(3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C40H58N8O6 — CID 142118742

About (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 142118742) has the molecular formula C40H58N8O6 and a molecular weight of 746.95 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 142118742
• Molecular Formula: C40H58N8O6
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.45
• IUPAC Name: (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC(C)c1ccncc1
• InChI: InChI=1S/C40H58N8O6/c1-6-11-29(33(49)38(53)44-24(2)25-16-18-41-19-17-25)45-37(52)32-28-15-10-14-27(28)23-48(32)39(54)34(40(3,4)5)47-36(51)31(26-12-8-7-9-13-26)46-35(50)30-22-42-20-21-43-30/h16-22,24,26-29,31-34,49H,6-15,23H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t24?,27-,28-,29?,31?,32?,33?,34+/m0/s1
• InChIKey: JIRWIRQNJSXAJM-NORUYNQUSA-N
• XLogP: 3.23
• TPSA: 195.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 142118742) is (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC(C)c1ccncc1.

What is the InChIKey of (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is JIRWIRQNJSXAJM-NORUYNQUSA-N. The full InChI is InChI=1S/C40H58N8O6/c1-6-11-29(33(49)38(53)44-24(2)25-16-18-41-19-17-25)45-37(52)32-28-15-10-14-27(28)23-48(32)39(54)34(40(3,4)5)47-36(51)31(26-12-8-7-9-13-26)46-35(50)30-22-42-20-21-43-30/h16-22,24,26-29,31-34,49H,6-15,23H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t24?,27-,28-,29?,31?,32?,33?,34+/m0/s1.

What are the key properties of (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 746.95 g/mol, XLogP of 3.23, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-2-[(2S)-2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(1-pyridin-4-ylethylamino)hexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 142118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).