[(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane

C50H57N9O11 — CID 144971120

About [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane

[(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane (PubChem CID 144971120) has the molecular formula C50H57N9O11 and a molecular weight of 960.06 g/mol. Its IUPAC name is [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane.

Molecular Properties

• Compound Name: [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane
• PubChem CID: 144971120
• Molecular Formula: C50H57N9O11
• Molecular Weight: 960.06 g/mol
• Exact Mass: 959.42
• IUPAC Name: [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane
• SMILES: CCC.COC(=O)NCC(=O)N1CC(OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1
• InChI: InChI=1S/C47H49N9O11.C3H8/c1-24(2)41(53-46(60)63-4)44(58)55-11-5-6-34(55)42-48-17-32(51-42)25-7-9-30-31-10-8-26(13-37(31)67-36(30)12-25)33-18-49-43(52-33)35-16-29(22-56(35)40(57)19-50-45(59)62-3)66-47(61)54-20-27-14-38-39(65-23-64-38)15-28(27)21-54;1-3-2/h7-10,12-15,17-18,24,29,34-35,41H,5-6,11,16,19-23H2,1-4H3,(H,48,51)(H,49,52)(H,50,59)(H,53,60);3H2,1-2H3/t29?,34?,35-,41?;/m0./s1
• InChIKey: XFWLTWOXXAQBMQ-PSOALYFUSA-N
• XLogP: 7.71
• TPSA: 235.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.06
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane?

The IUPAC name of [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane (CID 144971120) is [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane.

What is the SMILES notation for [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane?

The canonical SMILES for [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane is CCC.COC(=O)NCC(=O)N1CC(OC(=O)N2Cc3cc4c(cc3C2)OCO4)C[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1.

What is the InChIKey of [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane?

The InChIKey is XFWLTWOXXAQBMQ-PSOALYFUSA-N. The full InChI is InChI=1S/C47H49N9O11.C3H8/c1-24(2)41(53-46(60)63-4)44(58)55-11-5-6-34(55)42-48-17-32(51-42)25-7-9-30-31-10-8-26(13-37(31)67-36(30)12-25)33-18-49-43(52-33)35-16-29(22-56(35)40(57)19-50-45(59)62-3)66-47(61)54-20-27-14-38-39(65-23-64-38)15-28(27)21-54;1-3-2/h7-10,12-15,17-18,24,29,34-35,41H,5-6,11,16,19-23H2,1-4H3,(H,48,51)(H,49,52)(H,50,59)(H,53,60);3H2,1-2H3/t29?,34?,35-,41?;/m0./s1.

What are the key properties of [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane?

[(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane has a molecular weight of 960.06 g/mol, XLogP of 7.71, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane is sourced from PubChem (CID 144971120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).