2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid

C30H34N6O7 — CID 18685300

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCO)cc2C(=O)O)cc1
InChIInChI=1S/C30H34N6O7/c1-16(2)14-23(28(39)33-12-13-37)35-27(38)18-6-9-20(22(15-18)30(41)42)21-10-11-24(43-3)36-25(21)29(40)34-19-7-4-17(5-8-19)26(31)32/h4-11,15-16,23,37H,12-14H2,1-3H3,(H3,31,32)(H,33,39)(H,34,40)(H,35,38)(H,41,42)/t23-/m0/s1
InChIKeyARASRXFKMTZTFE-QHCPKHFHSA-N
MW590.64 g/mol
LogP2.24
Rot. Bonds13

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685300) has the molecular formula C30H34N6O7 and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid
PubChem CID18685300
Molecular FormulaC30H34N6O7
Molecular Weight590.64 g/mol
Exact Mass590.25
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCO)cc2C(=O)O)cc1
InChIInChI=1S/C30H34N6O7/c1-16(2)14-23(28(39)33-12-13-37)35-27(38)18-6-9-20(22(15-18)30(41)42)21-10-11-24(43-3)36-25(21)29(40)34-19-7-4-17(5-8-19)26(31)32/h4-11,15-16,23,37H,12-14H2,1-3H3,(H3,31,32)(H,33,39)(H,34,40)(H,35,38)(H,41,42)/t23-/m0/s1
InChIKeyARASRXFKMTZTFE-QHCPKHFHSA-N
XLogP2.24
TPSA216.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid (CID 18685300) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCO)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid?
The InChIKey is ARASRXFKMTZTFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N6O7/c1-16(2)14-23(28(39)33-12-13-37)35-27(38)18-6-9-20(22(15-18)30(41)42)21-10-11-24(43-3)36-25(21)29(40)34-19-7-4-17(5-8-19)26(31)32/h4-11,15-16,23,37H,12-14H2,1-3H3,(H3,31,32)(H,33,39)(H,34,40)(H,35,38)(H,41,42)/t23-/m0/s1.
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid has a molecular weight of 590.64 g/mol, XLogP of 2.24, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).