(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C24H35F2N5O5 — CID 143358588

About (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 143358588) has the molecular formula C24H35F2N5O5 and a molecular weight of 511.57 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-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-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 143358588
• Molecular Formula: C24H35F2N5O5
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.26
• IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(/C=C/C(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
• InChI: InChI=1S/C24H35F2N5O5/c1-5-11-28-21(34)18(32)15(9-10-16(25)26)29-20(33)17-14-8-6-7-13(14)12-31(17)22(35)19(24(2,3)4)30-23(27)36/h5,9-10,13-17,19H,1,6-8,11-12H2,2-4H3,(H,28,34)(H,29,33)(H3,27,30,36)/b10-9+/t13-,14-,15?,17-,19+/m0/s1
• InChIKey: CXKSZJXMBMZSCX-DORORHEZSA-N
• XLogP: 0.87
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-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-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 143358588) is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-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-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-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-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)C(/C=C/C(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.

What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is CXKSZJXMBMZSCX-DORORHEZSA-N. The full InChI is InChI=1S/C24H35F2N5O5/c1-5-11-28-21(34)18(32)15(9-10-16(25)26)29-20(33)17-14-8-6-7-13(14)12-31(17)22(35)19(24(2,3)4)30-23(27)36/h5,9-10,13-17,19H,1,6-8,11-12H2,2-4H3,(H,28,34)(H,29,33)(H3,27,30,36)/b10-9+/t13-,14-,15?,17-,19+/m0/s1.

What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(E)-6,6-difluoro-1,2-dioxo-1-(prop-2-enylamino)hex-4-en-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 143358588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).