(3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C32H45F2N7O6 — CID 21149018

About (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 21149018) has the molecular formula C32H45F2N7O6 and a molecular weight of 661.75 g/mol. Its IUPAC name is (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 21149018
• Molecular Formula: C32H45F2N7O6
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.34
• IUPAC Name: (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCC(C)NC(=O)C(=O)/C(=C\C(F)F)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
• InChI: InChI=1S/C32H45F2N7O6/c1-7-18(6)37-31(46)27(42)21(13-23(33)34)38-30(45)26-20-10-8-9-19(20)15-41(26)32(47)25(17(4)5)40-29(44)24(16(2)3)39-28(43)22-14-35-11-12-36-22/h11-14,16-20,23-26H,7-10,15H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/b21-13+/t18?,19?,20?,24-,25-,26-/m0/s1
• InChIKey: AXZWGOFPKKVWSV-BNAUSDIKSA-N
• XLogP: 1.75
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 21149018) is (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC(C)NC(=O)C(=O)/C(=C\C(F)F)NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C.

What is the InChIKey of (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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 AXZWGOFPKKVWSV-BNAUSDIKSA-N. The full InChI is InChI=1S/C32H45F2N7O6/c1-7-18(6)37-31(46)27(42)21(13-23(33)34)38-30(45)26-20-10-8-9-19(20)15-41(26)32(47)25(17(4)5)40-29(44)24(16(2)3)39-28(43)22-14-35-11-12-36-22/h11-14,16-20,23-26H,7-10,15H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/b21-13+/t18?,19?,20?,24-,25-,26-/m0/s1.

What are the key properties of (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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 661.75 g/mol, XLogP of 1.75, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-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 21149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).