ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C29H31N7O5 — CID 176534095

IUPACethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)OCC)c4ccccn4)C=C=C3N2C)cc1
InChIInChI=1S/C29H31N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3/h5-12,15,17,22,32H,4,14,16,18H2,1-3H3,(H2,30,34,39)
InChIKeyQESPOAVKNKLZIR-UHFFFAOYSA-N
MW557.61 g/mol
LogP2.85
Rot. Bonds10

About ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 176534095) has the molecular formula C29H31N7O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID176534095
Molecular FormulaC29H31N7O5
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Nameethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)OCC)c4ccccn4)C=C=C3N2C)cc1
InChIInChI=1S/C29H31N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3/h5-12,15,17,22,32H,4,14,16,18H2,1-3H3,(H2,30,34,39)
InChIKeyQESPOAVKNKLZIR-UHFFFAOYSA-N
XLogP2.85
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 176534095) is ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OC)c1ccc(NCC2=NC3C=C(C(=O)N(CCC(=O)OCC)c4ccccn4)C=C=C3N2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is QESPOAVKNKLZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O5/c1-4-41-26(37)14-16-36(24-7-5-6-15-31-24)28(38)20-10-13-23-22(17-20)33-25(35(23)2)18-32-21-11-8-19(9-12-21)27(30)34-29(39)40-3/h5-12,15,17,22,32H,4,14,16,18H2,1-3H3,(H2,30,34,39).
What are the key properties of ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 557.61 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methyl-3aH-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 176534095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).