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

C36H39N5O6 — CID 18685317

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2cc(C)c(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H39N5O6/c1-21(2)16-26(19-42)40-34(43)28-18-30(36(45)47-20-23-8-6-5-7-9-23)29(17-22(28)3)27-14-15-31(46-4)41-32(27)35(44)39-25-12-10-24(11-13-25)33(37)38/h5-15,17-18,21,26,42H,16,19-20H2,1-4H3,(H3,37,38)(H,39,44)(H,40,43)/t26-/m0/s1
InChIKeyWXGRJKXUZXGXBV-SANMLTNESA-N
MW637.74 g/mol
LogP5.10
Rot. Bonds13

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

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate (PubChem CID 18685317) 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-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate
PubChem CID18685317
Molecular FormulaC36H39N5O6
Molecular Weight637.74 g/mol
Exact Mass637.29
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2cc(C)c(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H39N5O6/c1-21(2)16-26(19-42)40-34(43)28-18-30(36(45)47-20-23-8-6-5-7-9-23)29(17-22(28)3)27-14-15-31(46-4)41-32(27)35(44)39-25-12-10-24(11-13-25)33(37)38/h5-15,17-18,21,26,42H,16,19-20H2,1-4H3,(H3,37,38)(H,39,44)(H,40,43)/t26-/m0/s1
InChIKeyWXGRJKXUZXGXBV-SANMLTNESA-N
XLogP5.10
TPSA176.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 55.10
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)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate (CID 18685317) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2cc(C)c(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate?
The InChIKey is WXGRJKXUZXGXBV-SANMLTNESA-N. The full InChI is InChI=1S/C36H39N5O6/c1-21(2)16-26(19-42)40-34(43)28-18-30(36(45)47-20-23-8-6-5-7-9-23)29(17-22(28)3)27-14-15-31(46-4)41-32(27)35(44)39-25-12-10-24(11-13-25)33(37)38/h5-15,17-18,21,26,42H,16,19-20H2,1-4H3,(H3,37,38)(H,39,44)(H,40,43)/t26-/m0/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate has a molecular weight of 637.74 g/mol, XLogP of 5.10, 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)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4-methylbenzoate is sourced from PubChem (CID 18685317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).