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

C34H49F2N7O6 — CID 21149021

About (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 21149021) has the molecular formula C34H49F2N7O6 and a molecular weight of 689.81 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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 21149021
• Molecular Formula: C34H49F2N7O6
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.37
• IUPAC Name: (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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](CC(C)(C)C)NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C
• InChI: InChI=1S/C34H49F2N7O6/c1-8-19(4)39-32(48)28(44)22(14-25(35)36)40-31(47)27-21-11-9-10-20(21)17-43(27)33(49)23(15-34(5,6)7)41-30(46)26(18(2)3)42-29(45)24-16-37-12-13-38-24/h12-14,16,18-21,23,25-27H,8-11,15,17H2,1-7H3,(H,39,48)(H,40,47)(H,41,46)(H,42,45)/b22-14+/t19?,20?,21?,23-,26-,27-/m0/s1
• InChIKey: HAKJYDDXGHUVTP-OIFRQHGVSA-N
• XLogP: 2.53
• TPSA: 179.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	2.53
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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 21149021) is (3S)-N-[(E)-5-(butan-2-ylamino)-1,1-difluoro-4,5-dioxopent-2-en-3-yl]-2-[(2S)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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](CC(C)(C)C)NC(=O)[C@@H](NC(=O)c1cnccn1)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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is HAKJYDDXGHUVTP-OIFRQHGVSA-N. The full InChI is InChI=1S/C34H49F2N7O6/c1-8-19(4)39-32(48)28(44)22(14-25(35)36)40-31(47)27-21-11-9-10-20(21)17-43(27)33(49)23(15-34(5,6)7)41-30(46)26(18(2)3)42-29(45)24-16-37-12-13-38-24/h12-14,16,18-21,23,25-27H,8-11,15,17H2,1-7H3,(H,39,48)(H,40,47)(H,41,46)(H,42,45)/b22-14+/t19?,20?,21?,23-,26-,27-/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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 689.81 g/mol, XLogP of 2.53, 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)-4,4-dimethyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]pentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 21149021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).