ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H41N7O5 — CID 140642212

IUPACethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1
InChIInChI=1S/C34H41N7O5/c1-3-5-6-7-10-21-46-34(44)40-32(35)24-12-15-26(16-13-24)37-23-29-38-27-17-14-25(22-28(27)39-29)33(43)41(20-18-31(42)45-4-2)30-11-8-9-19-36-30/h8-9,11-17,19,22,37H,3-7,10,18,20-21,23H2,1-2H3,(H,38,39)(H2,35,40,44)
InChIKeyFVBKNEGUPBCDGG-UHFFFAOYSA-N
MW627.75 g/mol
LogP6.19
Rot. Bonds16

About ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 140642212) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID140642212
Molecular FormulaC34H41N7O5
Molecular Weight627.75 g/mol
Exact Mass627.32
IUPAC Nameethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1
InChIInChI=1S/C34H41N7O5/c1-3-5-6-7-10-21-46-34(44)40-32(35)24-12-15-26(16-13-24)37-23-29-38-27-17-14-25(22-28(27)39-29)33(43)41(20-18-31(42)45-4-2)30-11-8-9-19-36-30/h8-9,11-17,19,22,37H,3-7,10,18,20-21,23H2,1-2H3,(H,38,39)(H2,35,40,44)
InChIKeyFVBKNEGUPBCDGG-UHFFFAOYSA-N
XLogP6.19
TPSA162.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 140642212) is ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OCCCCCCC)c1ccc(NCc2nc3ccc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc3[nH]2)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is FVBKNEGUPBCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O5/c1-3-5-6-7-10-21-46-34(44)40-32(35)24-12-15-26(16-13-24)37-23-29-38-27-17-14-25(22-28(27)39-29)33(43)41(20-18-31(42)45-4-2)30-11-8-9-19-36-30/h8-9,11-17,19,22,37H,3-7,10,18,20-21,23H2,1-2H3,(H,38,39)(H2,35,40,44).
What are the key properties of ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 627.75 g/mol, XLogP of 6.19, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 140642212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).