propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

C34H45N5O5 — CID 175379264

About propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate

propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (PubChem CID 175379264) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• PubChem CID: 175379264
• Molecular Formula: C34H45N5O5
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate
• SMILES: C=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc([C@@H](CCC)NC(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C34H45N5O5/c1-10-12-13-17-39-27(31-36-26-18-23(32(40)43-21(3)4)20-28(42-9)29(26)38(31)8)19-22-15-16-25(35-30(22)39)24(14-11-2)37-33(41)44-34(5,6)7/h10,15-16,18-21,24H,1,11-14,17H2,2-9H3,(H,37,41)/t24-/m1/s1
• InChIKey: OWWYTDKAKUMARF-XMMPIXPASA-N
• XLogP: 7.50
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The IUPAC name of propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate (CID 175379264) is propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The canonical SMILES for propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is C=CCCCn1c(-c2nc3cc(C(=O)OC(C)C)cc(OC)c3n2C)cc2ccc([C@@H](CCC)NC(=O)OC(C)(C)C)nc21.

What is the InChIKey of propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

The InChIKey is OWWYTDKAKUMARF-XMMPIXPASA-N. The full InChI is InChI=1S/C34H45N5O5/c1-10-12-13-17-39-27(31-36-26-18-23(32(40)43-21(3)4)20-28(42-9)29(26)38(31)8)19-22-15-16-25(35-30(22)39)24(14-11-2)37-33(41)44-34(5,6)7/h10,15-16,18-21,24H,1,11-14,17H2,2-9H3,(H,37,41)/t24-/m1/s1.

What are the key properties of propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate?

propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate has a molecular weight of 603.76 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-methoxy-1-methyl-2-[6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1-pent-4-enylpyrrolo[2,3-b]pyridin-2-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 175379264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).