(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

C29H40FN5O5 — CID 167425172

About (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide

(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (PubChem CID 167425172) has the molecular formula C29H40FN5O5 and a molecular weight of 557.67 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
• PubChem CID: 167425172
• Molecular Formula: C29H40FN5O5
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.30
• IUPAC Name: (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
• SMILES: C#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@H]([C@H](C)C=C[C@@H]2C)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
• InChI: InChI=1S/C29H40FN5O5/c1-6-28(4,5)22(34-27(40)29(30)10-11-29)26(39)35-14-18-15(2)7-8-16(3)20(18)21(35)25(38)33-19(23(31)36)13-17-9-12-32-24(17)37/h1,7-8,15-22H,9-14H2,2-5H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1
• InChIKey: GODQNLMMPCAVIU-YZWRWILZSA-N
• XLogP: 0.41
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

The IUPAC name of (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide (CID 167425172) is (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide.

What is the SMILES notation for (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

The canonical SMILES for (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is C#CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H]2[C@H]([C@H](C)C=C[C@@H]2C)[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.

What is the InChIKey of (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

The InChIKey is GODQNLMMPCAVIU-YZWRWILZSA-N. The full InChI is InChI=1S/C29H40FN5O5/c1-6-28(4,5)22(34-27(40)29(30)10-11-29)26(39)35-14-18-15(2)7-8-16(3)20(18)21(35)25(38)33-19(23(31)36)13-17-9-12-32-24(17)37/h1,7-8,15-22H,9-14H2,2-5H3,(H2,31,36)(H,32,37)(H,33,38)(H,34,40)/t15-,16+,17-,18+,19-,20-,21-,22+/m0/s1.

What are the key properties of (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide?

(1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,4S,7R,7aS)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide is sourced from PubChem (CID 167425172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).