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

C31H32N4O5 — CID 22336129

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H32N4O5/c1-18(2)17-34-28(36)21-8-12-24(26(16-21)30(38)39)23-11-5-19(13-14-31(3,4)40)15-25(23)29(37)35-22-9-6-20(7-10-22)27(32)33/h5-12,15-16,18,40H,17H2,1-4H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)
InChIKeyNSICLWBQPDICTA-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.10
Rot. Bonds8

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

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336129) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336129
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H32N4O5/c1-18(2)17-34-28(36)21-8-12-24(26(16-21)30(38)39)23-11-5-19(13-14-31(3,4)40)15-25(23)29(37)35-22-9-6-20(7-10-22)27(32)33/h5-12,15-16,18,40H,17H2,1-4H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39)
InChIKeyNSICLWBQPDICTA-UHFFFAOYSA-N
XLogP4.10
TPSA165.60 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 54.10
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, 36i
CID 22336133
Substituted biphenyl derivative, 36ag
CID 22336142
Substituted biphenyl derivative, 36q
CID 22336148
Substituted biphenyl derivative, 36z
CID 22336150
Substituted biphenyl derivative, 36aa
CID 22336151
Substituted biphenyl derivative, 36v
CID 22336153
Substituted biphenyl derivative, 36p
CID 22336158
Substituted biphenyl derivative, 36b
CID 22336163
Substituted biphenyl derivative, 36d
CID 22336180

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336129) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C#CC(C)(C)O)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is NSICLWBQPDICTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-18(2)17-34-28(36)21-8-12-24(26(16-21)30(38)39)23-11-5-19(13-14-31(3,4)40)15-25(23)29(37)35-22-9-6-20(7-10-22)27(32)33/h5-12,15-16,18,40H,17H2,1-4H3,(H3,32,33)(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 540.62 g/mol, XLogP of 4.10, 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-hydroxy-3-methylbut-1-ynyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).