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

C25H36N8O4 — CID 122185655

IUPACmethyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C)cn2)C(=O)OC)n1
InChIInChI=1S/C25H36N8O4/c1-31(2)21-7-17(11-26-22(24(34)36-5)9-19-13-32(3)15-28-19)30-18(8-21)12-27-23(25(35)37-6)10-20-14-33(4)16-29-20/h7-8,13-16,22-23,26-27H,9-12H2,1-6H3/t22-,23-/m0/s1
InChIKeyQOOFMYVPBOGRQD-GOTSBHOMSA-N
MW512.62 g/mol
LogP0.36
Rot. Bonds13

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

methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 122185655) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate
PubChem CID122185655
Molecular FormulaC25H36N8O4
Molecular Weight512.62 g/mol
Exact Mass512.29
IUPAC Namemethyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cn(C)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C)cn2)C(=O)OC)n1
InChIInChI=1S/C25H36N8O4/c1-31(2)21-7-17(11-26-22(24(34)36-5)9-19-13-32(3)15-28-19)30-18(8-21)12-27-23(25(35)37-6)10-20-14-33(4)16-29-20/h7-8,13-16,22-23,26-27H,9-12H2,1-6H3/t22-,23-/m0/s1
InChIKeyQOOFMYVPBOGRQD-GOTSBHOMSA-N
XLogP0.36
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate (CID 122185655) is methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C)cn1)NCc1cc(N(C)C)cc(CN[C@@H](Cc2cn(C)cn2)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is QOOFMYVPBOGRQD-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-31(2)21-7-17(11-26-22(24(34)36-5)9-19-13-32(3)15-28-19)30-18(8-21)12-27-23(25(35)37-6)10-20-14-33(4)16-29-20/h7-8,13-16,22-23,26-27H,9-12H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate?
methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 512.62 g/mol, XLogP of 0.36, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-1-methoxy-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]methylamino]-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 122185655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).