(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

C47H52N2O8 — CID 90180935

IUPAC(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)O[C@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)[C@@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1
InChIInChI=1S/C47H52N2O8/c1-47(2)56-43(41-35-23-39(54-27-33-19-11-5-12-20-33)37(48(35)45(41)50)29-52-25-31-15-7-3-8-16-31)44(57-47)42-36-24-40(55-28-34-21-13-6-14-22-34)38(49(36)46(42)51)30-53-26-32-17-9-4-10-18-32/h3-22,35-44H,23-30H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44-/m1/s1
InChIKeyPNKHADZDCPVLBD-CDXSZDHUSA-N
MW772.94 g/mol
LogP6.31
Rot. Bonds16

About (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one

(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 90180935) has the molecular formula C47H52N2O8 and a molecular weight of 772.94 g/mol. Its IUPAC name is (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID90180935
Molecular FormulaC47H52N2O8
Molecular Weight772.94 g/mol
Exact Mass772.37
IUPAC Name(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)O[C@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)[C@@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1
InChIInChI=1S/C47H52N2O8/c1-47(2)56-43(41-35-23-39(54-27-33-19-11-5-12-20-33)37(48(35)45(41)50)29-52-25-31-15-7-3-8-16-31)44(57-47)42-36-24-40(55-28-34-21-13-6-14-22-34)38(49(36)46(42)51)30-53-26-32-17-9-4-10-18-32/h3-22,35-44H,23-30H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44-/m1/s1
InChIKeyPNKHADZDCPVLBD-CDXSZDHUSA-N
XLogP6.31
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one (CID 90180935) is (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)O[C@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)[C@@H]([C@@H]2C(=O)N3[C@@H]2C[C@H](OCc2ccccc2)[C@@H]3COCc2ccccc2)O1.
What is the InChIKey of (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is PNKHADZDCPVLBD-CDXSZDHUSA-N. The full InChI is InChI=1S/C47H52N2O8/c1-47(2)56-43(41-35-23-39(54-27-33-19-11-5-12-20-33)37(48(35)45(41)50)29-52-25-31-15-7-3-8-16-31)44(57-47)42-36-24-40(55-28-34-21-13-6-14-22-34)38(49(36)46(42)51)30-53-26-32-17-9-4-10-18-32/h3-22,35-44H,23-30H2,1-2H3/t35-,36-,37+,38+,39+,40+,41-,42-,43-,44-/m1/s1.
What are the key properties of (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one?
(2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 772.94 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-6-[(4R,5R)-2,2-dimethyl-5-[(2S,3S,5R,6R)-7-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-6-yl]-1,3-dioxolan-4-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 90180935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).