benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate

C40H37N5O6 — CID 59879887

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate (PubChem CID 59879887) has the molecular formula C40H37N5O6 and a molecular weight of 683.77 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate
• PubChem CID: 59879887
• Molecular Formula: C40H37N5O6
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.27
• IUPAC Name: benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2ncccc2-c2ccc(C(=O)N[C@H](C(=O)OCc3ccccc3)C(C)C)cc2C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C40H37N5O6/c1-25(2)34(40(49)51-24-27-12-7-4-8-13-27)45-37(46)29-17-20-31(33(22-29)39(48)50-23-26-10-5-3-6-11-26)32-14-9-21-43-35(32)38(47)44-30-18-15-28(16-19-30)36(41)42/h3-22,25,34H,23-24H2,1-2H3,(H3,41,42)(H,44,47)(H,45,46)/t34-/m0/s1
• InChIKey: SJAXVIKOVICJAG-UMSFTDKQSA-N
• XLogP: 6.14
• TPSA: 173.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate?

The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate (CID 59879887) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate.

What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate?

The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2ncccc2-c2ccc(C(=O)N[C@H](C(=O)OCc3ccccc3)C(C)C)cc2C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate?

The InChIKey is SJAXVIKOVICJAG-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H37N5O6/c1-25(2)34(40(49)51-24-27-12-7-4-8-13-27)45-37(46)29-17-20-31(33(22-29)39(48)50-23-26-10-5-3-6-11-26)32-14-9-21-43-35(32)38(47)44-30-18-15-28(16-19-30)36(41)42/h3-22,25,34H,23-24H2,1-2H3,(H3,41,42)(H,44,47)(H,45,46)/t34-/m0/s1.

What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate?

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate has a molecular weight of 683.77 g/mol, XLogP of 6.14, 13 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]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 59879887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).