(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H52N8O6 — CID 91045668

About (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 91045668) has the molecular formula C36H52N8O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 91045668
• Molecular Formula: C36H52N8O6
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.40
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](CCC)CC(=O)NC1CC1
• InChI: InChI=1S/C36H52N8O6/c1-3-9-25(18-30(46)40-24-14-15-24)41-35(49)32-26-13-8-12-23(26)21-44(32)36(50)28(20-39-29(45)4-2)42-34(48)31(22-10-6-5-7-11-22)43-33(47)27-19-37-16-17-38-27/h4,16-17,19,22-26,28,31-32H,2-3,5-15,18,20-21H2,1H3,(H,39,45)(H,40,46)(H,41,49)(H,42,48)(H,43,47)/t23-,25+,26-,28-,31-,32-/m0/s1
• InChIKey: UPZPICUOTTVABK-YGRPJIMGSA-N
• XLogP: 1.52
• TPSA: 191.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 91045668) is (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](CCC)CC(=O)NC1CC1.

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

The InChIKey is UPZPICUOTTVABK-YGRPJIMGSA-N. The full InChI is InChI=1S/C36H52N8O6/c1-3-9-25(18-30(46)40-24-14-15-24)41-35(49)32-26-13-8-12-23(26)21-44(32)36(50)28(20-39-29(45)4-2)42-34(48)31(22-10-6-5-7-11-22)43-33(47)27-19-37-16-17-38-27/h4,16-17,19,22-26,28,31-32H,2-3,5-15,18,20-21H2,1H3,(H,39,45)(H,40,46)(H,41,49)(H,42,48)(H,43,47)/t23-,25+,26-,28-,31-,32-/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 692.86 g/mol, XLogP of 1.52, 16 rotatable bonds, 5 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-(prop-2-enoylamino)propanoyl]-N-[(3R)-1-(cyclopropylamino)-1-oxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 91045668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).