(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424984) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID	167424984
Molecular Formula	C28H34FN5O4
Molecular Weight	523.61 g/mol
Exact Mass	523.26
IUPAC Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILES	C#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H]1C=C[C@@H]2C1
InChI	InChI=1S/C28H34FN5O4/c1-4-27(2,3)22(33-26(38)28(29)8-9-28)25(37)34-14-19-15-5-6-16(11-15)20(19)21(34)24(36)32-18(13-30)12-17-7-10-31-23(17)35/h1,5-6,15-22H,7-12,14H2,2-3H3,(H,31,35)(H,32,36)(H,33,38)/t15-,16+,17+,18+,19-,20+,21+,22-/m1/s1
InChIKey	FTCYDSREGYPCLR-JHDMHPMHSA-N
XLogP	0.82
TPSA	131.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424984) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is C#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H]1C=C[C@@H]2C1.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is FTCYDSREGYPCLR-JHDMHPMHSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-4-27(2,3)22(33-26(38)28(29)8-9-28)25(37)34-14-19-15-5-6-16(11-15)20(19)21(34)24(36)32-18(13-30)12-17-7-10-31-23(17)35/h1,5-6,15-22H,7-12,14H2,2-3H3,(H,31,35)(H,32,36)(H,33,38)/t15-,16+,17+,18+,19-,20+,21+,22-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).