tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate

C38H53N5O8 — CID 164820096

About tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate

tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate (PubChem CID 164820096) has the molecular formula C38H53N5O8 and a molecular weight of 707.87 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate
• PubChem CID: 164820096
• Molecular Formula: C38H53N5O8
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.39
• IUPAC Name: tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCC(=O)NCCOc1ccccc1Cc1ccc(C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)cc1
• InChI: InChI=1S/C38H53N5O8/c1-38(2,3)51-36(46)40-16-22-48-21-15-34(44)39-17-23-49-32-7-5-4-6-30(32)24-27-8-10-28(11-9-27)29-12-18-42(19-13-29)37(47)43-20-14-33-31(25-43)41-35(45)26-50-33/h4-11,29,31,33H,12-26H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t31-,33+/m1/s1
• InChIKey: RKLBFNAYGNQCON-VTIYRKAUSA-N
• XLogP: 3.59
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate (CID 164820096) is tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCC(=O)NCCOc1ccccc1Cc1ccc(C2CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)cc1.

What is the InChIKey of tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate?

The InChIKey is RKLBFNAYGNQCON-VTIYRKAUSA-N. The full InChI is InChI=1S/C38H53N5O8/c1-38(2,3)51-36(46)40-16-22-48-21-15-34(44)39-17-23-49-32-7-5-4-6-30(32)24-27-8-10-28(11-9-27)29-12-18-42(19-13-29)37(47)43-20-14-33-31(25-43)41-35(45)26-50-33/h4-11,29,31,33H,12-26H2,1-3H3,(H,39,44)(H,40,46)(H,41,45)/t31-,33+/m1/s1.

What are the key properties of tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate?

tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate has a molecular weight of 707.87 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-[2-[[4-[1-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]piperidin-4-yl]phenyl]methyl]phenoxy]ethylamino]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 164820096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).