4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate

C46H58N6O8 — CID 134350052

IUPAC4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCN[C@@H](CCCCNC(=O)OC(C)(C)C)CN(Cc3cc(C(=O)OCc4ccccc4)cc(C)n3)CC2)n1
InChIInChI=1S/C46H58N6O8/c1-33-24-36(42(53)58-31-34-14-8-6-9-15-34)25-39(49-33)30-52-23-22-51(21-20-47-38(28-52)18-12-13-19-48-45(56)60-46(2,3)4)29-40-26-37(27-41(50-40)44(55)57-5)43(54)59-32-35-16-10-7-11-17-35/h6-11,14-17,24-27,38,47H,12-13,18-23,28-32H2,1-5H3,(H,48,56)/t38-/m0/s1
InChIKeyDMMFDGABOSBFCI-LHEWISCISA-N
MW823.00 g/mol
LogP6.26
Rot. Bonds16

About 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate

4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate (PubChem CID 134350052) has the molecular formula C46H58N6O8 and a molecular weight of 823.00 g/mol. Its IUPAC name is 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
PubChem CID134350052
Molecular FormulaC46H58N6O8
Molecular Weight823.00 g/mol
Exact Mass822.43
IUPAC Name4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCN[C@@H](CCCCNC(=O)OC(C)(C)C)CN(Cc3cc(C(=O)OCc4ccccc4)cc(C)n3)CC2)n1
InChIInChI=1S/C46H58N6O8/c1-33-24-36(42(53)58-31-34-14-8-6-9-15-34)25-39(49-33)30-52-23-22-51(21-20-47-38(28-52)18-12-13-19-48-45(56)60-46(2,3)4)29-40-26-37(27-41(50-40)44(55)57-5)43(54)59-32-35-16-10-7-11-17-35/h6-11,14-17,24-27,38,47H,12-13,18-23,28-32H2,1-5H3,(H,48,56)/t38-/m0/s1
InChIKeyDMMFDGABOSBFCI-LHEWISCISA-N
XLogP6.26
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate with MolForge

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Related Compounds

4-O-benzyl 2-O-methyl 6-[[4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate
CID 134350039
tert-butyl N-[2-(4-benzylpiperazin-2-yl)propyl]carbamate
CID 82667865
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171383380
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-3-propylpiperazine
CID 82895805
3-[(3-butylpiperazin-1-yl)methyl]benzoic acid
CID 44828715
benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 171383376
benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
CID 173251100
benzyl 2-dimethylphosphoryl-6-[[4-[[6-[ethoxy(methyl)phosphoryl]-4-phenylmethoxycarbonyl-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-4-carboxylate
CID 134350044

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate (CID 134350052) is 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate is COC(=O)c1cc(C(=O)OCc2ccccc2)cc(CN2CCN[C@@H](CCCCNC(=O)OC(C)(C)C)CN(Cc3cc(C(=O)OCc4ccccc4)cc(C)n3)CC2)n1.
What is the InChIKey of 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?
The InChIKey is DMMFDGABOSBFCI-LHEWISCISA-N. The full InChI is InChI=1S/C46H58N6O8/c1-33-24-36(42(53)58-31-34-14-8-6-9-15-34)25-39(49-33)30-52-23-22-51(21-20-47-38(28-52)18-12-13-19-48-45(56)60-46(2,3)4)29-40-26-37(27-41(50-40)44(55)57-5)43(54)59-32-35-16-10-7-11-17-35/h6-11,14-17,24-27,38,47H,12-13,18-23,28-32H2,1-5H3,(H,48,56)/t38-/m0/s1.
What are the key properties of 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate?
4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate has a molecular weight of 823.00 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-methyl 6-[[(6S)-4-[(6-methyl-4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2,4-dicarboxylate is sourced from PubChem (CID 134350052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).