benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate

C36H39N5O6 — CID 18685318

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](COC)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H39N5O6/c1-36(2,3)29(21-45-4)40-33(42)24-13-16-26(28(19-24)35(44)47-20-22-9-7-6-8-10-22)27-17-18-30(46-5)41-31(27)34(43)39-25-14-11-23(12-15-25)32(37)38/h6-19,29H,20-21H2,1-5H3,(H3,37,38)(H,39,43)(H,40,42)/t29-/m1/s1
InChIKeyBKTWMWLPVPKJJN-GDLZYMKVSA-N
MW637.74 g/mol
LogP5.44
Rot. Bonds12

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate (PubChem CID 18685318) has the molecular formula C36H39N5O6 and a molecular weight of 637.74 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate
PubChem CID18685318
Molecular FormulaC36H39N5O6
Molecular Weight637.74 g/mol
Exact Mass637.29
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](COC)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H39N5O6/c1-36(2,3)29(21-45-4)40-33(42)24-13-16-26(28(19-24)35(44)47-20-22-9-7-6-8-10-22)27-17-18-30(46-5)41-31(27)34(43)39-25-14-11-23(12-15-25)32(37)38/h6-19,29H,20-21H2,1-5H3,(H3,37,38)(H,39,43)(H,40,42)/t29-/m1/s1
InChIKeyBKTWMWLPVPKJJN-GDLZYMKVSA-N
XLogP5.44
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 55.44
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-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate (CID 18685318) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](COC)C(C)(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate?
The InChIKey is BKTWMWLPVPKJJN-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H39N5O6/c1-36(2,3)29(21-45-4)40-33(42)24-13-16-26(28(19-24)35(44)47-20-22-9-7-6-8-10-22)27-17-18-30(46-5)41-31(27)34(43)39-25-14-11-23(12-15-25)32(37)38/h6-19,29H,20-21H2,1-5H3,(H3,37,38)(H,39,43)(H,40,42)/t29-/m1/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate has a molecular weight of 637.74 g/mol, XLogP of 5.44, 12 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-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).