(3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C36H47F2N7O6 — CID 10146817

About (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 10146817) has the molecular formula C36H47F2N7O6 and a molecular weight of 711.81 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 10146817
• Molecular Formula: C36H47F2N7O6
• Molecular Weight: 711.81 g/mol
• Exact Mass: 711.36
• IUPAC Name: (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C36H47F2N7O6/c1-19(2)28(43-32(47)26-17-39-14-15-40-26)33(48)44-29(20(3)4)36(51)45-18-23-12-9-13-24(23)30(45)34(49)42-25(16-27(37)38)31(46)35(50)41-21(5)22-10-7-6-8-11-22/h6-8,10-11,14-15,17,19-21,23-25,27-30H,9,12-13,16,18H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t21-,23-,24-,25?,28+,29-,30-/m0/s1
• InChIKey: KUWUBXQLTZZSCW-LWVYBYLYSA-N
• XLogP: 2.59
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	2.59
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)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 10146817) is (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is KUWUBXQLTZZSCW-LWVYBYLYSA-N. The full InChI is InChI=1S/C36H47F2N7O6/c1-19(2)28(43-32(47)26-17-39-14-15-40-26)33(48)44-29(20(3)4)36(51)45-18-23-12-9-13-24(23)30(45)34(49)42-25(16-27(37)38)31(46)35(50)41-21(5)22-10-7-6-8-11-22/h6-8,10-11,14-15,17,19-21,23-25,27-30H,9,12-13,16,18H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t21-,23-,24-,25?,28+,29-,30-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 711.81 g/mol, XLogP of 2.59, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[5,5-difluoro-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]pentan-3-yl]-2-[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 10146817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).