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

C28H31N5O6 — CID 6102731

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-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)C)cc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKeyKPACBFJTZSMBKD-OAQYLSRUSA-N
MW533.59 g/mol
LogP3.13
Rot. Bonds9

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 6102731) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID6102731
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-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)C)cc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKeyKPACBFJTZSMBKD-OAQYLSRUSA-N
XLogP3.13
TPSA187.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 53.13
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-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (CID 6102731) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-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)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is KPACBFJTZSMBKD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 533.59 g/mol, XLogP of 3.13, 9 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-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 6102731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).