benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate

C35H35N5O6 — CID 22626270

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(C(=O)OC)C(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H35N5O6/c1-20(2)29(35(44)45-4)40-32(41)24-13-17-26(28(18-24)34(43)46-19-22-8-6-5-7-9-22)27-16-10-21(3)38-30(27)33(42)39-25-14-11-23(12-15-25)31(36)37/h5-18,20,29H,19H2,1-4H3,(H3,36,37)(H,39,42)(H,40,41)
InChIKeyRPYMWLVKQUOSKV-UHFFFAOYSA-N
MW621.69 g/mol
LogP4.88
Rot. Bonds11

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate (PubChem CID 22626270) has the molecular formula C35H35N5O6 and a molecular weight of 621.69 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate
PubChem CID22626270
Molecular FormulaC35H35N5O6
Molecular Weight621.69 g/mol
Exact Mass621.26
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(C(=O)OC)C(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H35N5O6/c1-20(2)29(35(44)45-4)40-32(41)24-13-17-26(28(18-24)34(43)46-19-22-8-6-5-7-9-22)27-16-10-21(3)38-30(27)33(42)39-25-14-11-23(12-15-25)31(36)37/h5-18,20,29H,19H2,1-4H3,(H3,36,37)(H,39,42)(H,40,41)
InChIKeyRPYMWLVKQUOSKV-UHFFFAOYSA-N
XLogP4.88
TPSA173.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate (CID 22626270) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)NC(C(=O)OC)C(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate?
The InChIKey is RPYMWLVKQUOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-20(2)29(35(44)45-4)40-32(41)24-13-17-26(28(18-24)34(43)46-19-22-8-6-5-7-9-22)27-16-10-21(3)38-30(27)33(42)39-25-14-11-23(12-15-25)31(36)37/h5-18,20,29H,19H2,1-4H3,(H3,36,37)(H,39,42)(H,40,41).
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate has a molecular weight of 621.69 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 22626270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).