(1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C29H28N2O5 — CID 139526547

IUPAC(1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2CC[C@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C29H28N2O5/c32-27(25(21-12-6-2-7-13-21)22-14-8-3-9-15-22)30-18-23-16-17-24(26(30)28(33)34)31(23)29(35)36-19-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2,(H,33,34)/t23-,24+,26-/m1/s1
InChIKeyCMPPATVBTRBNDX-RMTZWNOUSA-N
MW484.55 g/mol
LogP4.28
Rot. Bonds6

About (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526547) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526547
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name(1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2CC[C@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C29H28N2O5/c32-27(25(21-12-6-2-7-13-21)22-14-8-3-9-15-22)30-18-23-16-17-24(26(30)28(33)34)31(23)29(35)36-19-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2,(H,33,34)/t23-,24+,26-/m1/s1
InChIKeyCMPPATVBTRBNDX-RMTZWNOUSA-N
XLogP4.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526547) is (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@H]1[C@@H]2CC[C@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)OCc1ccccc1.
What is the InChIKey of (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is CMPPATVBTRBNDX-RMTZWNOUSA-N. The full InChI is InChI=1S/C29H28N2O5/c32-27(25(21-12-6-2-7-13-21)22-14-8-3-9-15-22)30-18-23-16-17-24(26(30)28(33)34)31(23)29(35)36-19-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2,(H,33,34)/t23-,24+,26-/m1/s1.
What are the key properties of (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-(2,2-diphenylacetyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).