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

C29H32ClN5O5 — CID 71258099

IUPAC3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride
SMILESCCOC(=O)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)O)ccc3n2C)cc1.Cl
InChIInChI=1S/C29H31N5O5.ClH/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);1H
InChIKeyMFUCMBFOGWWGQN-UHFFFAOYSA-N
MW566.06 g/mol
LogP5.08
Rot. Bonds11

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

3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride (PubChem CID 71258099) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride
PubChem CID71258099
Molecular FormulaC29H32ClN5O5
Molecular Weight566.06 g/mol
Exact Mass565.21
IUPAC Name3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride
SMILESCCOC(=O)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)O)ccc3n2C)cc1.Cl
InChIInChI=1S/C29H31N5O5.ClH/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);1H
InChIKeyMFUCMBFOGWWGQN-UHFFFAOYSA-N
XLogP5.08
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 55.08
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;hydrochloride?
The IUPAC name of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride (CID 71258099) is 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride is CCOC(=O)c1ccc(NCc2nc3cc(C(=O)N(c4ccccn4)C(CC)CC(=O)O)ccc3n2C)cc1.Cl.
What is the InChIKey of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride?
The InChIKey is MFUCMBFOGWWGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5.ClH/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);1H.
What are the key properties of 3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride?
3-[[2-[(4-ethoxycarbonylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoic acid;hydrochloride has a molecular weight of 566.06 g/mol, XLogP of 5.08, 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;hydrochloride is sourced from PubChem (CID 71258099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).