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

C30H30N4O5 — CID 22336148

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CCCO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H30N4O5/c1-18(2)17-33-28(36)21-9-13-24(26(16-21)30(38)39)23-12-6-19(5-3-4-14-35)15-25(23)29(37)34-22-10-7-20(8-11-22)27(31)32/h6-13,15-16,18,35H,4,14,17H2,1-2H3,(H3,31,32)(H,33,36)(H,34,37)(H,38,39)
InChIKeyRPWMNCDNXZFZIK-UHFFFAOYSA-N
MW526.59 g/mol
LogP3.71
Rot. Bonds9

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336148) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336148
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CCCO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H30N4O5/c1-18(2)17-33-28(36)21-9-13-24(26(16-21)30(38)39)23-12-6-19(5-3-4-14-35)15-25(23)29(37)34-22-10-7-20(8-11-22)27(31)32/h6-13,15-16,18,35H,4,14,17H2,1-2H3,(H3,31,32)(H,33,36)(H,34,37)(H,38,39)
InChIKeyRPWMNCDNXZFZIK-UHFFFAOYSA-N
XLogP3.71
TPSA165.60 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 53.71
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, 36z
CID 22336150
Substituted biphenyl derivative, 36aa
CID 22336151
Substituted biphenyl derivative, 36v
CID 22336153
Substituted biphenyl derivative, 36p
CID 22336158

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336148) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CCCO)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is RPWMNCDNXZFZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-18(2)17-33-28(36)21-9-13-24(26(16-21)30(38)39)23-12-6-19(5-3-4-14-35)15-25(23)29(37)34-22-10-7-20(8-11-22)27(31)32/h6-13,15-16,18,35H,4,14,17H2,1-2H3,(H3,31,32)(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 526.59 g/mol, XLogP of 3.71, 9 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-(4-hydroxybut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).