benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate

C34H35N5O5 — CID 18685325

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H35N5O5/c1-20(2)29(18-40)39-32(41)24-12-16-26(28(17-24)34(43)44-19-22-7-5-4-6-8-22)27-15-9-21(3)37-30(27)33(42)38-25-13-10-23(11-14-25)31(35)36/h4-17,20,29,40H,18-19H2,1-3H3,(H3,35,36)(H,38,42)(H,39,41)/t29-/m1/s1
InChIKeyOGVZMWUCYWHWII-GDLZYMKVSA-N
MW593.68 g/mol
LogP4.70
Rot. Bonds11

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate (PubChem CID 18685325) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
PubChem CID18685325
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H35N5O5/c1-20(2)29(18-40)39-32(41)24-12-16-26(28(17-24)34(43)44-19-22-7-5-4-6-8-22)27-15-9-21(3)37-30(27)33(42)38-25-13-10-23(11-14-25)31(35)36/h4-17,20,29,40H,18-19H2,1-3H3,(H3,35,36)(H,38,42)(H,39,41)/t29-/m1/s1
InChIKeyOGVZMWUCYWHWII-GDLZYMKVSA-N
XLogP4.70
TPSA167.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.68
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate (CID 18685325) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?
The InChIKey is OGVZMWUCYWHWII-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-20(2)29(18-40)39-32(41)24-12-16-26(28(17-24)34(43)44-19-22-7-5-4-6-8-22)27-15-9-21(3)37-30(27)33(42)38-25-13-10-23(11-14-25)31(35)36/h4-17,20,29,40H,18-19H2,1-3H3,(H3,35,36)(H,38,42)(H,39,41)/t29-/m1/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate has a molecular weight of 593.68 g/mol, XLogP of 4.70, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).