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

C35H37N5O6 — CID 18685316

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)[C@@H](C)CC)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H37N5O6/c1-4-21(2)29(19-41)39-33(42)24-12-15-26(28(18-24)35(44)46-20-22-8-6-5-7-9-22)27-16-17-30(45-3)40-31(27)34(43)38-25-13-10-23(11-14-25)32(36)37/h5-18,21,29,41H,4,19-20H2,1-3H3,(H3,36,37)(H,38,43)(H,39,42)/t21-,29+/m0/s1
InChIKeyRWUUBUFRJBOWFE-KCWXNJEJSA-N
MW623.71 g/mol
LogP4.79
Rot. Bonds13

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

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate (PubChem CID 18685316) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate
PubChem CID18685316
Molecular FormulaC35H37N5O6
Molecular Weight623.71 g/mol
Exact Mass623.27
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)[C@@H](C)CC)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H37N5O6/c1-4-21(2)29(19-41)39-33(42)24-12-15-26(28(18-24)35(44)46-20-22-8-6-5-7-9-22)27-16-17-30(45-3)40-31(27)34(43)38-25-13-10-23(11-14-25)32(36)37/h5-18,21,29,41H,4,19-20H2,1-3H3,(H3,36,37)(H,38,43)(H,39,42)/t21-,29+/m0/s1
InChIKeyRWUUBUFRJBOWFE-KCWXNJEJSA-N
XLogP4.79
TPSA176.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.79
H-Bond Donors ≤ 55
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,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate (CID 18685316) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)N[C@H](CO)[C@@H](C)CC)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate?
The InChIKey is RWUUBUFRJBOWFE-KCWXNJEJSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-4-21(2)29(19-41)39-33(42)24-12-15-26(28(18-24)35(44)46-20-22-8-6-5-7-9-22)27-16-17-30(45-3)40-31(27)34(43)38-25-13-10-23(11-14-25)32(36)37/h5-18,21,29,41H,4,19-20H2,1-3H3,(H3,36,37)(H,38,43)(H,39,42)/t21-,29+/m0/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate has a molecular weight of 623.71 g/mol, XLogP of 4.79, 13 rotatable bonds, 5 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,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).