2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C29H28N4O5 — CID 22336158

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CCO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O5/c1-17(2)16-32-27(35)20-8-12-23(25(15-20)29(37)38)22-11-5-18(4-3-13-34)14-24(22)28(36)33-21-9-6-19(7-10-21)26(30)31/h5-12,14-15,17,34H,13,16H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,37,38)
InChIKeyPDALJMPWGUHIAG-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.32
Rot. Bonds8

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336158) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336158
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CCO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O5/c1-17(2)16-32-27(35)20-8-12-23(25(15-20)29(37)38)22-11-5-18(4-3-13-34)14-24(22)28(36)33-21-9-6-19(7-10-21)26(30)31/h5-12,14-15,17,34H,13,16H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,37,38)
InChIKeyPDALJMPWGUHIAG-UHFFFAOYSA-N
XLogP3.32
TPSA165.60 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Substituted biphenyl derivative, 21
CID 17809181
Substituted biphenyl derivative, 24
CID 17809213
Substituted biphenyl derivative, 36an
CID 20631502
Substituted biphenyl derivative, 36aj
CID 22336127
Substituted biphenyl derivative, 36r
CID 22336129
Substituted biphenyl derivative, 36i
CID 22336133
Substituted biphenyl derivative, 36ag
CID 22336142
Substituted biphenyl derivative, 36ac
CID 22336143
Substituted biphenyl derivative, 36q
CID 22336148
Substituted biphenyl derivative, 36z
CID 22336150
Substituted biphenyl derivative, 36aa
CID 22336151
Substituted biphenyl derivative, 36v
CID 22336153

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336158) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CCO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is PDALJMPWGUHIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-17(2)16-32-27(35)20-8-12-23(25(15-20)29(37)38)22-11-5-18(4-3-13-34)14-24(22)28(36)33-21-9-6-19(7-10-21)26(30)31/h5-12,14-15,17,34H,13,16H2,1-2H3,(H3,30,31)(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 512.57 g/mol, XLogP of 3.32, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxyprop-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).