2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C42H46N2O10 — CID 66982331

IUPAC2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)OCC(=O)c2cccc3c(-c4ccc(C(=O)COC(=O)[C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)cc4)cccc23)CC2CC21
InChIInChI=1S/C42H46N2O10/c1-41(2,3)53-39(49)43-31-17-25(31)19-33(43)37(47)51-21-35(45)24-15-13-23(14-16-24)27-9-7-11-29-28(27)10-8-12-30(29)36(46)22-52-38(48)34-20-26-18-32(26)44(34)40(50)54-42(4,5)6/h7-16,25-26,31-34H,17-22H2,1-6H3/t25-,26?,31-,32?,33+,34?/m1/s1
InChIKeySNDZCTQKMBBMOI-QCONKWETSA-N
MW738.83 g/mol
LogP6.75
Rot. Bonds9

About 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 66982331) has the molecular formula C42H46N2O10 and a molecular weight of 738.83 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID66982331
Molecular FormulaC42H46N2O10
Molecular Weight738.83 g/mol
Exact Mass738.32
IUPAC Name2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)OCC(=O)c2cccc3c(-c4ccc(C(=O)COC(=O)[C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)cc4)cccc23)CC2CC21
InChIInChI=1S/C42H46N2O10/c1-41(2,3)53-39(49)43-31-17-25(31)19-33(43)37(47)51-21-35(45)24-15-13-23(14-16-24)27-9-7-11-29-28(27)10-8-12-30(29)36(46)22-52-38(48)34-20-26-18-32(26)44(34)40(50)54-42(4,5)6/h7-16,25-26,31-34H,17-22H2,1-6H3/t25-,26?,31-,32?,33+,34?/m1/s1
InChIKeySNDZCTQKMBBMOI-QCONKWETSA-N
XLogP6.75
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.83
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 66982331) is 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1C(C(=O)OCC(=O)c2cccc3c(-c4ccc(C(=O)COC(=O)[C@@H]5C[C@H]6C[C@H]6N5C(=O)OC(C)(C)C)cc4)cccc23)CC2CC21.
What is the InChIKey of 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is SNDZCTQKMBBMOI-QCONKWETSA-N. The full InChI is InChI=1S/C42H46N2O10/c1-41(2,3)53-39(49)43-31-17-25(31)19-33(43)37(47)51-21-35(45)24-15-13-23(14-16-24)27-9-7-11-29-28(27)10-8-12-30(29)36(46)22-52-38(48)34-20-26-18-32(26)44(34)40(50)54-42(4,5)6/h7-16,25-26,31-34H,17-22H2,1-6H3/t25-,26?,31-,32?,33+,34?/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 738.83 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-[2-[4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]oxyacetyl]naphthalen-1-yl]phenyl]-2-oxoethyl] (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 66982331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).