methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate

C25H31N7O4 — CID 10028660

IUPACmethyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N)n2CCCN(C)CCCn1c(N)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H31N7O4/c1-30(10-4-12-31-20-8-6-16(22(33)35-2)14-18(20)28-24(31)26)11-5-13-32-21-9-7-17(23(34)36-3)15-19(21)29-25(32)27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,26,28)(H2,27,29)
InChIKeyQWGFXZRDVYJNLQ-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.54
Rot. Bonds10

About methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate

methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate (PubChem CID 10028660) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
PubChem CID10028660
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Namemethyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N)n2CCCN(C)CCCn1c(N)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H31N7O4/c1-30(10-4-12-31-20-8-6-16(22(33)35-2)14-18(20)28-24(31)26)11-5-13-32-21-9-7-17(23(34)36-3)15-19(21)29-25(32)27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,26,28)(H2,27,29)
InChIKeyQWGFXZRDVYJNLQ-UHFFFAOYSA-N
XLogP2.54
TPSA143.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate (CID 10028660) is methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(N)n2CCCN(C)CCCn1c(N)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate?
The InChIKey is QWGFXZRDVYJNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-30(10-4-12-31-20-8-6-16(22(33)35-2)14-18(20)28-24(31)26)11-5-13-32-21-9-7-17(23(34)36-3)15-19(21)29-25(32)27/h6-9,14-15H,4-5,10-13H2,1-3H3,(H2,26,28)(H2,27,29).
What are the key properties of methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate?
methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate has a molecular weight of 493.57 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-[3-[3-(2-amino-5-methoxycarbonylbenzimidazol-1-yl)propyl-methylamino]propyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 10028660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).