methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate

C37H40N8O6 — CID 122185657

IUPACmethyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(=O)c3ccccc3)cn2)C(=O)OC)n1
InChIInChI=1S/C37H40N8O6/c1-43(2)31-15-27(19-38-32(36(48)50-3)17-29-21-44(23-40-29)34(46)25-11-7-5-8-12-25)42-28(16-31)20-39-33(37(49)51-4)18-30-22-45(24-41-30)35(47)26-13-9-6-10-14-26/h5-16,21-24,32-33,38-39H,17-20H2,1-4H3/t32-,33-/m0/s1
InChIKeyVZKUWIOLAVYHHF-LQJZCPKCSA-N
MW692.78 g/mol
LogP2.67
Rot. Bonds15

About methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate

methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate (PubChem CID 122185657) has the molecular formula C37H40N8O6 and a molecular weight of 692.78 g/mol. Its IUPAC name is methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate
PubChem CID122185657
Molecular FormulaC37H40N8O6
Molecular Weight692.78 g/mol
Exact Mass692.31
IUPAC Namemethyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(=O)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(=O)c3ccccc3)cn2)C(=O)OC)n1
InChIInChI=1S/C37H40N8O6/c1-43(2)31-15-27(19-38-32(36(48)50-3)17-29-21-44(23-40-29)34(46)25-11-7-5-8-12-25)42-28(16-31)20-39-33(37(49)51-4)18-30-22-45(24-41-30)35(47)26-13-9-6-10-14-26/h5-16,21-24,32-33,38-39H,17-20H2,1-4H3/t32-,33-/m0/s1
InChIKeyVZKUWIOLAVYHHF-LQJZCPKCSA-N
XLogP2.67
TPSA162.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate (CID 122185657) is methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate is COC(=O)[C@H](Cc1cn(C(=O)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C(=O)c3ccccc3)cn2)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate?
The InChIKey is VZKUWIOLAVYHHF-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H40N8O6/c1-43(2)31-15-27(19-38-32(36(48)50-3)17-29-21-44(23-40-29)34(46)25-11-7-5-8-12-25)42-28(16-31)20-39-33(37(49)51-4)18-30-22-45(24-41-30)35(47)26-13-9-6-10-14-26/h5-16,21-24,32-33,38-39H,17-20H2,1-4H3/t32-,33-/m0/s1.
What are the key properties of methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate?
methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate has a molecular weight of 692.78 g/mol, XLogP of 2.67, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-benzoylimidazol-4-yl)-2-[[6-[[[(2S)-3-(1-benzoylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-(dimethylamino)-2-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 122185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).