2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C31H30N4O5S — CID 44592831

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3cscc3CO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H30N4O5S/c1-17(2)13-34-29(37)20-6-10-24(26(12-20)31(39)40)23-9-5-19(27-16-41-15-21(27)14-36)11-25(23)30(38)35-22-7-3-18(4-8-22)28(32)33/h3-12,15-17,36H,13-14H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
InChIKeyRSIRPNPAPRYLFZ-UHFFFAOYSA-N
MW570.67 g/mol
LogP5.19
Rot. Bonds10

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 44592831) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID44592831
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3cscc3CO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H30N4O5S/c1-17(2)13-34-29(37)20-6-10-24(26(12-20)31(39)40)23-9-5-19(27-16-41-15-21(27)14-36)11-25(23)30(38)35-22-7-3-18(4-8-22)28(32)33/h3-12,15-17,36H,13-14H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
InChIKeyRSIRPNPAPRYLFZ-UHFFFAOYSA-N
XLogP5.19
TPSA165.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 44592831) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3cscc3CO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is RSIRPNPAPRYLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-17(2)13-34-29(37)20-6-10-24(26(12-20)31(39)40)23-9-5-19(27-16-41-15-21(27)14-36)11-25(23)30(38)35-22-7-3-18(4-8-22)28(32)33/h3-12,15-17,36H,13-14H2,1-2H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 570.67 g/mol, XLogP of 5.19, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[4-(hydroxymethyl)thiophen-3-yl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 44592831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).