2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

C31H37N5O6 — CID 18685254

IUPAC2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OCCCC)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H37N5O6/c1-5-6-15-42-25-14-13-22(26(36-25)29(39)34-20-10-7-18(8-11-20)27(32)33)21-12-9-19(16-23(21)30(40)41)28(38)35-24(17-37)31(2,3)4/h7-14,16,24,37H,5-6,15,17H2,1-4H3,(H3,32,33)(H,34,39)(H,35,38)(H,40,41)/t24-/m1/s1
InChIKeyGQLDTLLTOUSHGV-XMMPIXPASA-N
MW575.67 g/mol
LogP4.30
Rot. Bonds12

About 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 18685254) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID18685254
Molecular FormulaC31H37N5O6
Molecular Weight575.67 g/mol
Exact Mass575.27
IUPAC Name2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OCCCC)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C31H37N5O6/c1-5-6-15-42-25-14-13-22(26(36-25)29(39)34-20-10-7-18(8-11-20)27(32)33)21-12-9-19(16-23(21)30(40)41)28(38)35-24(17-37)31(2,3)4/h7-14,16,24,37H,5-6,15,17H2,1-4H3,(H3,32,33)(H,34,39)(H,35,38)(H,40,41)/t24-/m1/s1
InChIKeyGQLDTLLTOUSHGV-XMMPIXPASA-N
XLogP4.30
TPSA187.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 54.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (CID 18685254) is 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCCCC)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is GQLDTLLTOUSHGV-XMMPIXPASA-N. The full InChI is InChI=1S/C31H37N5O6/c1-5-6-15-42-25-14-13-22(26(36-25)29(39)34-20-10-7-18(8-11-20)27(32)33)21-12-9-19(16-23(21)30(40)41)28(38)35-24(17-37)31(2,3)4/h7-14,16,24,37H,5-6,15,17H2,1-4H3,(H3,32,33)(H,34,39)(H,35,38)(H,40,41)/t24-/m1/s1.
What are the key properties of 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 575.67 g/mol, XLogP of 4.30, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 18685254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).