(1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide

C27H32F3N5O4S — CID 169283809

About (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide

(1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide (PubChem CID 169283809) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide
• PubChem CID: 169283809
• Molecular Formula: C27H32F3N5O4S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.21
• IUPAC Name: (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2C=C[C@H](S2)N1C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C27H32F3N5O4S/c28-27(29,30)25(39)34-21(26-9-13-5-14(10-26)7-15(6-13)11-26)24(38)35-19-2-1-18(40-19)20(35)23(37)33-17(12-31)8-16-3-4-32-22(16)36/h1-2,13-21H,3-11H2,(H,32,36)(H,33,37)(H,34,39)/t13?,14?,15?,16-,17-,18+,19-,20-,21+,26?/m0/s1
• InChIKey: PIKVMYRBCHFFKU-BRZVJDHNSA-N
• XLogP: 1.99
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide?

The IUPAC name of (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide (CID 169283809) is (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide.

What is the SMILES notation for (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide?

The canonical SMILES for (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide is N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2C=C[C@H](S2)N1C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide?

The InChIKey is PIKVMYRBCHFFKU-BRZVJDHNSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c28-27(29,30)25(39)34-21(26-9-13-5-14(10-26)7-15(6-13)11-26)24(38)35-19-2-1-18(40-19)20(35)23(37)33-17(12-31)8-16-3-4-32-22(16)36/h1-2,13-21H,3-11H2,(H,32,36)(H,33,37)(H,34,39)/t13?,14?,15?,16-,17-,18+,19-,20-,21+,26?/m0/s1.

What are the key properties of (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide?

(1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxamide is sourced from PubChem (CID 169283809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).