(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H53N7O6 — CID 90144484

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 90144484) has the molecular formula C36H53N7O6 and a molecular weight of 679.86 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 90144484
• Molecular Formula: C36H53N7O6
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.41
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC1CC[C@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C3CCCCC3)C(C)(C)C)[C@H](C(=O)N[C@@H](C)C(=O)C(=O)NC3CC3)[C@@H]12
• InChI: InChI=1S/C36H53N7O6/c1-6-21-12-13-23-19-43(28(26(21)23)33(47)39-20(2)29(44)34(48)40-24-14-15-24)35(49)30(36(3,4)5)42-32(46)27(22-10-8-7-9-11-22)41-31(45)25-18-37-16-17-38-25/h16-18,20-24,26-28,30H,6-15,19H2,1-5H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t20-,21?,23-,26-,27-,28-,30+/m0/s1
• InChIKey: VMAVUPFPRYRJFT-WGKQSOJXSA-N
• XLogP: 2.30
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 90144484) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

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

The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC1CC[C@H]2CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)C3CCCCC3)C(C)(C)C)[C@H](C(=O)N[C@@H](C)C(=O)C(=O)NC3CC3)[C@@H]12.

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

The InChIKey is VMAVUPFPRYRJFT-WGKQSOJXSA-N. The full InChI is InChI=1S/C36H53N7O6/c1-6-21-12-13-23-19-43(28(26(21)23)33(47)39-20(2)29(44)34(48)40-24-14-15-24)35(49)30(36(3,4)5)42-32(46)27(22-10-8-7-9-11-22)41-31(45)25-18-37-16-17-38-25/h16-18,20-24,26-28,30H,6-15,19H2,1-5H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t20-,21?,23-,26-,27-,28-,30+/m0/s1.

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

(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 679.86 g/mol, XLogP of 2.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 90144484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).