2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate

C79H107N9O20 — CID 167310059

About 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate

2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate (PubChem CID 167310059) has the molecular formula C79H107N9O20 and a molecular weight of 1502.77 g/mol. Its IUPAC name is 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate
• PubChem CID: 167310059
• Molecular Formula: C79H107N9O20
• Molecular Weight: 1502.77 g/mol
• Exact Mass: 1501.76
• IUPAC Name: 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate
• SMILES: C[C@@H](Cc1ccc2c(c1)OC(N(C(=O)OCCN1CCN(C)CC13COC3)[C@@H](C)Cc1ccc3c(c1)OC(CN(C(=O)OCCN1CCCCC14COC4)[C@@H](C)Cc1ccc4c(c1)OC(CN(C(=O)OCCN1CCCOC1)[C@@H](C)Cc1ccc5c(c1)OCO5)O4)O3)O2)N(C)C(=O)OCCN1CCCC12COC2
• InChI: InChI=1S/C79H107N9O20/c1-54(81(6)72(89)97-32-27-84-23-9-20-78(84)48-95-49-78)35-58-14-18-65-69(42-58)108-76(107-65)88(75(92)100-34-29-85-25-24-80(5)45-79(85)50-96-51-79)57(4)38-61-13-17-64-68(41-61)106-71(104-64)44-87(74(91)99-33-28-83-22-8-7-19-77(83)46-94-47-77)56(3)37-60-12-16-63-67(40-60)105-70(103-63)43-86(73(90)98-31-26-82-21-10-30-93-52-82)55(2)36-59-11-15-62-66(39-59)102-53-101-62/h11-18,39-42,54-57,70-71,76H,7-10,19-38,43-53H2,1-6H3/t54-,55-,56-,57-,70?,71?,76?/m0/s1
• InChIKey: KMULODDLJXCWOM-VFVVITRWSA-N
• XLogP: 7.69
• TPSA: 245.12 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.77
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate?

The IUPAC name of 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate (CID 167310059) is 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate.

What is the SMILES notation for 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate?

The canonical SMILES for 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate is C[C@@H](Cc1ccc2c(c1)OC(N(C(=O)OCCN1CCN(C)CC13COC3)[C@@H](C)Cc1ccc3c(c1)OC(CN(C(=O)OCCN1CCCCC14COC4)[C@@H](C)Cc1ccc4c(c1)OC(CN(C(=O)OCCN1CCCOC1)[C@@H](C)Cc1ccc5c(c1)OCO5)O4)O3)O2)N(C)C(=O)OCCN1CCCC12COC2.

What is the InChIKey of 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate?

The InChIKey is KMULODDLJXCWOM-VFVVITRWSA-N. The full InChI is InChI=1S/C79H107N9O20/c1-54(81(6)72(89)97-32-27-84-23-9-20-78(84)48-95-49-78)35-58-14-18-65-69(42-58)108-76(107-65)88(75(92)100-34-29-85-25-24-80(5)45-79(85)50-96-51-79)57(4)38-61-13-17-64-68(41-61)106-71(104-64)44-87(74(91)99-33-28-83-22-8-7-19-77(83)46-94-47-77)56(3)37-60-12-16-63-67(40-60)105-70(103-63)43-86(73(90)98-31-26-82-21-10-30-93-52-82)55(2)36-59-11-15-62-66(39-59)102-53-101-62/h11-18,39-42,54-57,70-71,76H,7-10,19-38,43-53H2,1-6H3/t54-,55-,56-,57-,70?,71?,76?/m0/s1.

What are the key properties of 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate?

2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate has a molecular weight of 1502.77 g/mol, XLogP of 7.69, 29 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-oxazinan-3-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-[[5-[(2S)-2-[[5-[(2S)-2-[[5-[(2S)-2-[methyl-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]-[2-(8-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl-[2-(2-oxa-5-azaspiro[3.5]nonan-5-yl)ethoxycarbonyl]amino]propyl]-1,3-benzodioxol-2-yl]methyl]carbamate is sourced from PubChem (CID 167310059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).