3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane

C40H58N8O6S — CID 144920620

About 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane

3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane (PubChem CID 144920620) has the molecular formula C40H58N8O6S and a molecular weight of 779.02 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane
• PubChem CID: 144920620
• Molecular Formula: C40H58N8O6S
• Molecular Weight: 779.02 g/mol
• Exact Mass: 778.42
• IUPAC Name: 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane
• SMILES: CC.CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCCCN(C)C)c4ccccn4)ccc3n2C)cc1.CSO
• InChI: InChI=1S/C37H48N8O5.C2H6.CH4OS/c1-5-6-7-10-23-50-37(48)42-35(38)27-13-16-29(17-14-27)40-26-33-41-30-25-28(15-18-31(30)44(33)4)36(47)45(32-12-8-9-20-39-32)22-19-34(46)49-24-11-21-43(2)3;1-2;1-3-2/h8-9,12-18,20,25,40H,5-7,10-11,19,21-24,26H2,1-4H3,(H2,38,42,48);1-2H3;2H,1H3
• InChIKey: IQKGSGSPMKAYRH-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 177.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.02
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane?

The IUPAC name of 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane (CID 144920620) is 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane.

What is the SMILES notation for 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane?

The canonical SMILES for 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane is CC.CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCCCN(C)C)c4ccccn4)ccc3n2C)cc1.CSO.

What is the InChIKey of 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane?

The InChIKey is IQKGSGSPMKAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O5.C2H6.CH4OS/c1-5-6-7-10-23-50-37(48)42-35(38)27-13-16-29(17-14-27)40-26-33-41-30-25-28(15-18-31(30)44(33)4)36(47)45(32-12-8-9-20-39-32)22-19-34(46)49-24-11-21-43(2)3;1-2;1-3-2/h8-9,12-18,20,25,40H,5-7,10-11,19,21-24,26H2,1-4H3,(H2,38,42,48);1-2H3;2H,1H3.

What are the key properties of 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane?

3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane has a molecular weight of 779.02 g/mol, XLogP of 7.38, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane is sourced from PubChem (CID 144920620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).