3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid

C29H31N5O5 — CID 71258100

IUPAC3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid
SMILESCCOC(=O)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)O)ccc3n2C)cc1
InChIInChI=1S/C29H31N5O5/c1-4-22(17-27(35)36)34(25-8-6-7-15-30-25)28(37)20-11-14-24-23(16-20)32-26(33(24)3)18-31-21-12-9-19(10-13-21)29(38)39-5-2/h6-16,22,31H,4-5,17-18H2,1-3H3,(H,35,36)
InChIKeyKTNWNGQPEQASGR-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.66
Rot. Bonds11

About 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid

3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid (PubChem CID 71258100) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid
PubChem CID71258100
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid
SMILESCCOC(=O)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)O)ccc3n2C)cc1
InChIInChI=1S/C29H31N5O5/c1-4-22(17-27(35)36)34(25-8-6-7-15-30-25)28(37)20-11-14-24-23(16-20)32-26(33(24)3)18-31-21-12-9-19(10-13-21)29(38)39-5-2/h6-16,22,31H,4-5,17-18H2,1-3H3,(H,35,36)
InChIKeyKTNWNGQPEQASGR-UHFFFAOYSA-N
XLogP4.66
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid?
The IUPAC name of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid (CID 71258100) is 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid.
What is the SMILES notation for 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid?
The canonical SMILES for 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid is CCOC(=O)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)O)ccc3n2C)cc1.
What is the InChIKey of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid?
The InChIKey is KTNWNGQPEQASGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-4-22(17-27(35)36)34(25-8-6-7-15-30-25)28(37)20-11-14-24-23(16-20)32-26(33(24)3)18-31-21-12-9-19(10-13-21)29(38)39-5-2/h6-16,22,31H,4-5,17-18H2,1-3H3,(H,35,36).
What are the key properties of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid?
3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid has a molecular weight of 529.60 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid is sourced from PubChem (CID 71258100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).