2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C25H27N5O3 — CID 70154802

IUPAC2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(N)c2ncccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C25H27N5O3/c1-14(2)13-30-24(31)17-9-10-18(20(12-17)25(32)33)19-4-3-11-29-22(19)21(26)15-5-7-16(8-6-15)23(27)28/h3-12,14,21H,13,26H2,1-2H3,(H3,27,28)(H,30,31)(H,32,33)
InChIKeyKCHVWUHPBPIZRP-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.16
Rot. Bonds8

About 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 70154802) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID70154802
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(C(N)c2ncccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C25H27N5O3/c1-14(2)13-30-24(31)17-9-10-18(20(12-17)25(32)33)19-4-3-11-29-22(19)21(26)15-5-7-16(8-6-15)23(27)28/h3-12,14,21H,13,26H2,1-2H3,(H3,27,28)(H,30,31)(H,32,33)
InChIKeyKCHVWUHPBPIZRP-UHFFFAOYSA-N
XLogP3.16
TPSA155.18 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336134
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[2-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336172
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
CID 22626081
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
methyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-propa-1,2-dienylphenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 10118370
2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid
CID 173269677

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 70154802) is 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(C(N)c2ncccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is KCHVWUHPBPIZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-14(2)13-30-24(31)17-9-10-18(20(12-17)25(32)33)19-4-3-11-29-22(19)21(26)15-5-7-16(8-6-15)23(27)28/h3-12,14,21H,13,26H2,1-2H3,(H3,27,28)(H,30,31)(H,32,33).
What are the key properties of 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino-(4-carbamimidoylphenyl)methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 70154802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).