ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate

C38H51N7O11 — CID 164941110

About ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate

ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate (PubChem CID 164941110) has the molecular formula C38H51N7O11 and a molecular weight of 781.86 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate
• PubChem CID: 164941110
• Molecular Formula: C38H51N7O11
• Molecular Weight: 781.86 g/mol
• Exact Mass: 781.36
• IUPAC Name: ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c2ncnn12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H51N7O11/c1-35(2,3)53-28(47)20-25(31(49)54-36(4,5)6)42-27(46)19-24-17-18-26(29-39-21-40-45(24)29)52-30(48)22-13-15-23(16-14-22)41-32(43-33(50)55-37(7,8)9)44-34(51)56-38(10,11)12/h13-18,21,25H,19-20H2,1-12H3,(H,42,46)(H2,41,43,44,50,51)
• InChIKey: FWOAYESMVLQQIM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 227.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.86
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate?

The IUPAC name of ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate (CID 164941110) is ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate?

The canonical SMILES for ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate is CC(C)(C)OC(=O)CC(NC(=O)Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)c2ncnn12)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate?

The InChIKey is FWOAYESMVLQQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N7O11/c1-35(2,3)53-28(47)20-25(31(49)54-36(4,5)6)42-27(46)19-24-17-18-26(29-39-21-40-45(24)29)52-30(48)22-13-15-23(16-14-22)41-32(43-33(50)55-37(7,8)9)44-34(51)56-38(10,11)12/h13-18,21,25H,19-20H2,1-12H3,(H,42,46)(H2,41,43,44,50,51).

What are the key properties of ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate?

ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate has a molecular weight of 781.86 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[2-[8-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl]acetyl]amino]butanedioate is sourced from PubChem (CID 164941110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).