(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

C25H34F3N5O5 — CID 175840821

About (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 175840821) has the molecular formula C25H34F3N5O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• PubChem CID: 175840821
• Molecular Formula: C25H34F3N5O5
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.25
• IUPAC Name: (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H](O)C3
• InChI: InChI=1S/C25H34F3N5O5/c1-24(2,3)19(32-23(38)25(26,27)28)22(37)33-10-15-12-7-14(16(34)8-12)17(15)18(33)21(36)31-13(9-29)6-11-4-5-30-20(11)35/h11-19,34H,4-8,10H2,1-3H3,(H,30,35)(H,31,36)(H,32,38)/t11-,12-,13-,14+,15+,16+,17-,18-,19+/m0/s1
• InChIKey: VOJPDHSWERPIMW-FWSOOQCBSA-N
• XLogP: 0.46
• TPSA: 151.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The IUPAC name of (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (CID 175840821) is (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

What is the SMILES notation for (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The canonical SMILES for (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H](O)C3.

What is the InChIKey of (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

The InChIKey is VOJPDHSWERPIMW-FWSOOQCBSA-N. The full InChI is InChI=1S/C25H34F3N5O5/c1-24(2,3)19(32-23(38)25(26,27)28)22(37)33-10-15-12-7-14(16(34)8-12)17(15)18(33)21(36)31-13(9-29)6-11-4-5-30-20(11)35/h11-19,34H,4-8,10H2,1-3H3,(H,30,35)(H,31,36)(H,32,38)/t11-,12-,13-,14+,15+,16+,17-,18-,19+/m0/s1.

What are the key properties of (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?

(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 175840821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).