2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

C27H27N5O6 — CID 18685287

IUPAC2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H27N5O6/c1-14(2)22(27(37)38-3)32-24(33)16-6-9-18(20(12-16)26(35)36)21-13-30-11-10-19(21)25(34)31-17-7-4-15(5-8-17)23(28)29/h4-14,22H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKeyGYRMUHLWHQDQFL-QFIPXVFZSA-N
MW517.54 g/mol
LogP2.91
Rot. Bonds9

About 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid

2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685287) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
PubChem CID18685287
Molecular FormulaC27H27N5O6
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C27H27N5O6/c1-14(2)22(27(37)38-3)32-24(33)16-6-9-18(20(12-16)26(35)36)21-13-30-11-10-19(21)25(34)31-17-7-4-15(5-8-17)23(28)29/h4-14,22H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)/t22-/m0/s1
InChIKeyGYRMUHLWHQDQFL-QFIPXVFZSA-N
XLogP2.91
TPSA184.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.91
H-Bond Donors ≤ 55
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-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid (CID 18685287) is 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccncc2-c2ccc(C(=O)N[C@H](C(=O)OC)C(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is GYRMUHLWHQDQFL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-14(2)22(27(37)38-3)32-24(33)16-6-9-18(20(12-16)26(35)36)21-13-30-11-10-19(21)25(34)31-17-7-4-15(5-8-17)23(28)29/h4-14,22H,1-3H3,(H3,28,29)(H,31,34)(H,32,33)(H,35,36)/t22-/m0/s1.
What are the key properties of 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid?
2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 517.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).