3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

C24H32F3N5O4 — CID 167338806

About 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167338806) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167338806
• Molecular Formula: C24H32F3N5O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.24
• IUPAC Name: 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
• SMILES: CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2CC3CCCC3C2(C(N)=O)[C@@H](C#N)C[C@@H]2CCCNC2=O)CC1
• InChI: InChI=1S/C24H32F3N5O4/c1-22(7-8-22)17(31-21(36)24(25,26)27)19(34)32-12-14-4-2-6-16(14)23(32,20(29)35)15(11-28)10-13-5-3-9-30-18(13)33/h13-17H,2-10,12H2,1H3,(H2,29,35)(H,30,33)(H,31,36)/t13-,14?,15+,16?,17+,23?/m0/s1
• InChIKey: HIVBBINDEBJBDP-JSKHHLFRSA-N
• XLogP: 1.37
• TPSA: 145.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 167338806) is 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is CC1([C@H](NC(=O)C(F)(F)F)C(=O)N2CC3CCCC3C2(C(N)=O)[C@@H](C#N)C[C@@H]2CCCNC2=O)CC1.

What is the InChIKey of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is HIVBBINDEBJBDP-JSKHHLFRSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-22(7-8-22)17(31-21(36)24(25,26)27)19(34)32-12-14-4-2-6-16(14)23(32,20(29)35)15(11-28)10-13-5-3-9-30-18(13)33/h13-17H,2-10,12H2,1H3,(H2,29,35)(H,30,33)(H,31,36)/t13-,14?,15+,16?,17+,23?/m0/s1.

What are the key properties of 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?

3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-2-(1-methylcyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167338806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).