tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C40H64N6O11 — CID 101162298

About tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 101162298) has the molecular formula C40H64N6O11 and a molecular weight of 804.98 g/mol. Its IUPAC name is tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
• PubChem CID: 101162298
• Molecular Formula: C40H64N6O11
• Molecular Weight: 804.98 g/mol
• Exact Mass: 804.46
• IUPAC Name: tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
• SMILES: Cc1cn(CCCOc2cc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)c(=O)[nH]c1=O
• InChI: InChI=1S/C40H64N6O11/c1-27-24-44(32(48)43-31(27)47)17-14-20-53-30-22-28(25-45(35(51)56-39(8,9)10)18-15-41-33(49)54-37(2,3)4)21-29(23-30)26-46(36(52)57-40(11,12)13)19-16-42-34(50)55-38(5,6)7/h21-24H,14-20,25-26H2,1-13H3,(H,41,49)(H,42,50)(H,43,47,48)
• InChIKey: LPHVBEZYMPXCRH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 199.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 101162298) is tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is Cc1cn(CCCOc2cc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)c(=O)[nH]c1=O.

What is the InChIKey of tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

The InChIKey is LPHVBEZYMPXCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N6O11/c1-27-24-44(32(48)43-31(27)47)17-14-20-53-30-22-28(25-45(35(51)56-39(8,9)10)18-15-41-33(49)54-37(2,3)4)21-29(23-30)26-46(36(52)57-40(11,12)13)19-16-42-34(50)55-38(5,6)7/h21-24H,14-20,25-26H2,1-13H3,(H,41,49)(H,42,50)(H,43,47,48).

What are the key properties of tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?

tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 804.98 g/mol, XLogP of 5.84, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-5-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 101162298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).