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

C39H42N6O6 — CID 18685328

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H42N6O6/c1-24(2)21-33(38(48)45-17-19-50-20-18-45)44-36(46)28-12-16-30(32(22-28)39(49)51-23-26-7-5-4-6-8-26)31-15-9-25(3)42-34(31)37(47)43-29-13-10-27(11-14-29)35(40)41/h4-16,22,24,33H,17-21,23H2,1-3H3,(H3,40,41)(H,43,47)(H,44,46)/t33-/m0/s1
InChIKeyVKKRUJIBKNWVAM-XIFFEERXSA-N
MW690.80 g/mol
LogP4.95
Rot. Bonds12

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

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate (PubChem CID 18685328) has the molecular formula C39H42N6O6 and a molecular weight of 690.80 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
PubChem CID18685328
Molecular FormulaC39H42N6O6
Molecular Weight690.80 g/mol
Exact Mass690.32
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H42N6O6/c1-24(2)21-33(38(48)45-17-19-50-20-18-45)44-36(46)28-12-16-30(32(22-28)39(49)51-23-26-7-5-4-6-8-26)31-15-9-25(3)42-34(31)37(47)43-29-13-10-27(11-14-29)35(40)41/h4-16,22,24,33H,17-21,23H2,1-3H3,(H3,40,41)(H,43,47)(H,44,46)/t33-/m0/s1
InChIKeyVKKRUJIBKNWVAM-XIFFEERXSA-N
XLogP4.95
TPSA176.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 54.95
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-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate (CID 18685328) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
The InChIKey is VKKRUJIBKNWVAM-XIFFEERXSA-N. The full InChI is InChI=1S/C39H42N6O6/c1-24(2)21-33(38(48)45-17-19-50-20-18-45)44-36(46)28-12-16-30(32(22-28)39(49)51-23-26-7-5-4-6-8-26)31-15-9-25(3)42-34(31)37(47)43-29-13-10-27(11-14-29)35(40)41/h4-16,22,24,33H,17-21,23H2,1-3H3,(H3,40,41)(H,43,47)(H,44,46)/t33-/m0/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate has a molecular weight of 690.80 g/mol, XLogP of 4.95, 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-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).