ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate

C46H66N6O12 — CID 149176106

About ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate

ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate (PubChem CID 149176106) has the molecular formula C46H66N6O12 and a molecular weight of 895.06 g/mol. Its IUPAC name is ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate
• PubChem CID: 149176106
• Molecular Formula: C46H66N6O12
• Molecular Weight: 895.06 g/mol
• Exact Mass: 894.47
• IUPAC Name: ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)CCC(=O)c1cccc(N=C2N(C(=O)OC(C)(C)C)CCCN2C(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(OCCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C46H66N6O12/c1-43(2,3)61-37(55)29-34(38(56)48-31-18-20-33(21-19-31)60-27-14-24-47-40(57)62-44(4,5)6)50-36(54)23-22-35(53)30-16-13-17-32(28-30)49-39-51(41(58)63-45(7,8)9)25-15-26-52(39)42(59)64-46(10,11)12/h13,16-21,28,34H,14-15,22-27,29H2,1-12H3,(H,47,57)(H,48,56)(H,50,54)/t34-/m0/s1
• InChIKey: XAAIYHAJTPIXND-UMSFTDKQSA-N
• XLogP: 7.66
• TPSA: 220.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.06
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate?

The IUPAC name of ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate (CID 149176106) is ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate?

The canonical SMILES for ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate is CC(C)(C)OC(=O)C[C@H](NC(=O)CCC(=O)c1cccc(N=C2N(C(=O)OC(C)(C)C)CCCN2C(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(OCCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate?

The InChIKey is XAAIYHAJTPIXND-UMSFTDKQSA-N. The full InChI is InChI=1S/C46H66N6O12/c1-43(2,3)61-37(55)29-34(38(56)48-31-18-20-33(21-19-31)60-27-14-24-47-40(57)62-44(4,5)6)50-36(54)23-22-35(53)30-16-13-17-32(28-30)49-39-51(41(58)63-45(7,8)9)25-15-26-52(39)42(59)64-46(10,11)12/h13,16-21,28,34H,14-15,22-27,29H2,1-12H3,(H,47,57)(H,48,56)(H,50,54)/t34-/m0/s1.

What are the key properties of ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate?

ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate has a molecular weight of 895.06 g/mol, XLogP of 7.66, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[3-[4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]phenyl]imino-1,3-diazinane-1,3-dicarboxylate is sourced from PubChem (CID 149176106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).