2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid

C28H37N5O5 — CID 21302434

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)C2CCCCCN2c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C28H37N5O5/c1-28(2,3)23(16-34)32-25(35)18-10-13-21(20(15-18)27(37)38)33-14-6-4-5-7-22(33)26(36)31-19-11-8-17(9-12-19)24(29)30/h8-13,15,22-23,34H,4-7,14,16H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)
InChIKeyITMKWKZNPDLKSF-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid (PubChem CID 21302434) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
PubChem CID21302434
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)C2CCCCCN2c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C28H37N5O5/c1-28(2,3)23(16-34)32-25(35)18-10-13-21(20(15-18)27(37)38)33-14-6-4-5-7-22(33)26(36)31-19-11-8-17(9-12-19)24(29)30/h8-13,15,22-23,34H,4-7,14,16H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)
InChIKeyITMKWKZNPDLKSF-UHFFFAOYSA-N
XLogP3.19
TPSA168.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 53.19
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]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid (CID 21302434) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)C2CCCCCN2c2ccc(C(=O)NC(CO)C(C)(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?
The InChIKey is ITMKWKZNPDLKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-28(2,3)23(16-34)32-25(35)18-10-13-21(20(15-18)27(37)38)33-14-6-4-5-7-22(33)26(36)31-19-11-8-17(9-12-19)24(29)30/h8-13,15,22-23,34H,4-7,14,16H2,1-3H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid has a molecular weight of 523.63 g/mol, XLogP of 3.19, 8 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]azepan-1-yl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 21302434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).