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

C29H33N5O6 — CID 18685301

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2cc(C)c(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H33N5O6/c1-15(2)11-19(14-35)33-27(36)21-13-23(29(38)39)22(12-16(21)3)20-9-10-24(40-4)34-25(20)28(37)32-18-7-5-17(6-8-18)26(30)31/h5-10,12-13,15,19,35H,11,14H2,1-4H3,(H3,30,31)(H,32,37)(H,33,36)(H,38,39)/t19-/m0/s1
InChIKeyMIVFGSZHQUSDHC-IBGZPJMESA-N
MW547.61 g/mol
LogP3.44
Rot. Bonds11

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid (PubChem CID 18685301) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid
PubChem CID18685301
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2cc(C)c(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H33N5O6/c1-15(2)11-19(14-35)33-27(36)21-13-23(29(38)39)22(12-16(21)3)20-9-10-24(40-4)34-25(20)28(37)32-18-7-5-17(6-8-18)26(30)31/h5-10,12-13,15,19,35H,11,14H2,1-4H3,(H3,30,31)(H,32,37)(H,33,36)(H,38,39)/t19-/m0/s1
InChIKeyMIVFGSZHQUSDHC-IBGZPJMESA-N
XLogP3.44
TPSA187.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 53.44
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-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid (CID 18685301) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2cc(C)c(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is MIVFGSZHQUSDHC-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33N5O6/c1-15(2)11-19(14-35)33-27(36)21-13-23(29(38)39)22(12-16(21)3)20-9-10-24(40-4)34-25(20)28(37)32-18-7-5-17(6-8-18)26(30)31/h5-10,12-13,15,19,35H,11,14H2,1-4H3,(H3,30,31)(H,32,37)(H,33,36)(H,38,39)/t19-/m0/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 547.61 g/mol, XLogP of 3.44, 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)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 18685301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).