[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C28H37N3O7 — CID 59856453

About [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 59856453) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59856453
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CCC(C)(C)COC(=O)N[C@@H](C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC
• InChI: InChI=1S/C28H37N3O7/c1-7-12-28(4,5)17-37-26(34)29-18(3)24(32)31-15-21(13-23(31)25(33)36-6)38-27(35)30-14-20-11-9-10-19(8-2)22(20)16-30/h7-11,18,21,23H,1-2,12-17H2,3-6H3,(H,29,34)/t18-,21+,23-/m0/s1
• InChIKey: HHTBYSHIIVSUPO-ZEYPLWLESA-N
• XLogP: 3.64
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (CID 59856453) is [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=CCC(C)(C)COC(=O)N[C@@H](C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is HHTBYSHIIVSUPO-ZEYPLWLESA-N. The full InChI is InChI=1S/C28H37N3O7/c1-7-12-28(4,5)17-37-26(34)29-18(3)24(32)31-15-21(13-23(31)25(33)36-6)38-27(35)30-14-20-11-9-10-19(8-2)22(20)16-30/h7-11,18,21,23H,1-2,12-17H2,3-6H3,(H,29,34)/t18-,21+,23-/m0/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59856453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).