tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate

C38H62N5O9P — CID 170123071

IUPACtert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C38H62N5O9P/c1-9-49-53(48,50-10-2)27-34(44)43-33-26-41(30-19-22-39(8)23-20-30)35(45)31(42(33)36(46)32(52-43)24-28(3)4)18-14-15-21-40(37(47)51-38(5,6)7)25-29-16-12-11-13-17-29/h11-13,16-17,28,30-33H,9-10,14-15,18-27H2,1-8H3/t31-,32+,33-/m0/s1
InChIKeyXVDBXUIXKCYXAK-DSPMFFIESA-N
MW763.91 g/mol
LogP5.51
Rot. Bonds16

About tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate

tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate (PubChem CID 170123071) has the molecular formula C38H62N5O9P and a molecular weight of 763.91 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate
PubChem CID170123071
Molecular FormulaC38H62N5O9P
Molecular Weight763.91 g/mol
Exact Mass763.43
IUPAC Nametert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C38H62N5O9P/c1-9-49-53(48,50-10-2)27-34(44)43-33-26-41(30-19-22-39(8)23-20-30)35(45)31(42(33)36(46)32(52-43)24-28(3)4)18-14-15-21-40(37(47)51-38(5,6)7)25-29-16-12-11-13-17-29/h11-13,16-17,28,30-33H,9-10,14-15,18-27H2,1-8H3/t31-,32+,33-/m0/s1
InChIKeyXVDBXUIXKCYXAK-DSPMFFIESA-N
XLogP5.51
TPSA138.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.91
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate (CID 170123071) is tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate is CCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate?
The InChIKey is XVDBXUIXKCYXAK-DSPMFFIESA-N. The full InChI is InChI=1S/C38H62N5O9P/c1-9-49-53(48,50-10-2)27-34(44)43-33-26-41(30-19-22-39(8)23-20-30)35(45)31(42(33)36(46)32(52-43)24-28(3)4)18-14-15-21-40(37(47)51-38(5,6)7)25-29-16-12-11-13-17-29/h11-13,16-17,28,30-33H,9-10,14-15,18-27H2,1-8H3/t31-,32+,33-/m0/s1.
What are the key properties of tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate?
tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate has a molecular weight of 763.91 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate is sourced from PubChem (CID 170123071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).