2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid

C27H29N5O6 — CID 18685268

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H29N5O6/c1-14(2)21(13-33)31-25(34)16-6-9-18(20(12-16)27(36)37)19-10-11-22(38-3)32-23(19)26(35)30-17-7-4-15(5-8-17)24(28)29/h4-12,14,21,33H,13H2,1-3H3,(H3,28,29)(H,30,35)(H,31,34)(H,36,37)/t21-/m1/s1
InChIKeyUPPXXPITVNIVEP-OAQYLSRUSA-N
MW519.56 g/mol
LogP2.74
Rot. Bonds10

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685268) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID18685268
Molecular FormulaC27H29N5O6
Molecular Weight519.56 g/mol
Exact Mass519.21
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H29N5O6/c1-14(2)21(13-33)31-25(34)16-6-9-18(20(12-16)27(36)37)19-10-11-22(38-3)32-23(19)26(35)30-17-7-4-15(5-8-17)24(28)29/h4-12,14,21,33H,13H2,1-3H3,(H3,28,29)(H,30,35)(H,31,34)(H,36,37)/t21-/m1/s1
InChIKeyUPPXXPITVNIVEP-OAQYLSRUSA-N
XLogP2.74
TPSA187.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid (CID 18685268) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is UPPXXPITVNIVEP-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29N5O6/c1-14(2)21(13-33)31-25(34)16-6-9-18(20(12-16)27(36)37)19-10-11-22(38-3)32-23(19)26(35)30-17-7-4-15(5-8-17)24(28)29/h4-12,14,21,33H,13H2,1-3H3,(H3,28,29)(H,30,35)(H,31,34)(H,36,37)/t21-/m1/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 519.56 g/mol, XLogP of 2.74, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).