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

C28H31N5O6 — CID 18685269

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)[C@@H](C)CC)cc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O6/c1-4-15(2)22(14-34)32-26(35)17-7-10-19(21(13-17)28(37)38)20-11-12-23(39-3)33-24(20)27(36)31-18-8-5-16(6-9-18)25(29)30/h5-13,15,22,34H,4,14H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t15-,22+/m0/s1
InChIKeyZAXSDPWAIWKQAA-OYHNWAKOSA-N
MW533.59 g/mol
LogP3.13
Rot. Bonds11

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685269) 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,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid
PubChem CID18685269
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)[C@@H](C)CC)cc2C(=O)O)cc1
InChIInChI=1S/C28H31N5O6/c1-4-15(2)22(14-34)32-26(35)17-7-10-19(21(13-17)28(37)38)20-11-12-23(39-3)33-24(20)27(36)31-18-8-5-16(6-9-18)25(29)30/h5-13,15,22,34H,4,14H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t15-,22+/m0/s1
InChIKeyZAXSDPWAIWKQAA-OYHNWAKOSA-N
XLogP3.13
TPSA187.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
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,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid (CID 18685269) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)[C@@H](C)CC)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is ZAXSDPWAIWKQAA-OYHNWAKOSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-4-15(2)22(14-34)32-26(35)17-7-10-19(21(13-17)28(37)38)20-11-12-23(39-3)33-24(20)27(36)31-18-8-5-16(6-9-18)25(29)30/h5-13,15,22,34H,4,14H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t15-,22+/m0/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 533.59 g/mol, XLogP of 3.13, 11 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,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).