(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

C32H40N2O8 — CID 101127329

IUPAC(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)C[C@@]2(C)C[C@@](C)(C1)C(=O)N(Cc1cccc(CN3C(=O)[C@@]4(C)CC(C)(C(=O)O)C[C@](C)(C4)C3=O)c1)C2=O
InChIInChI=1S/C32H40N2O8/c1-27-13-28(2,16-31(5,15-27)25(39)40)22(36)33(21(27)35)11-19-8-7-9-20(10-19)12-34-23(37)29(3)14-30(4,24(34)38)18-32(6,17-29)26(41)42/h7-10H,11-18H2,1-6H3,(H,39,40)(H,41,42)/t27-,28+,29-,30+,31?,32?
InChIKeyKFNARHQTHIEIFT-JZBRLZLPSA-N
MW580.68 g/mol
LogP4.00
Rot. Bonds6

About (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 101127329) has the molecular formula C32H40N2O8 and a molecular weight of 580.68 g/mol. Its IUPAC name is (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID101127329
Molecular FormulaC32H40N2O8
Molecular Weight580.68 g/mol
Exact Mass580.28
IUPAC Name(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCC1(C(=O)O)C[C@@]2(C)C[C@@](C)(C1)C(=O)N(Cc1cccc(CN3C(=O)[C@@]4(C)CC(C)(C(=O)O)C[C@](C)(C4)C3=O)c1)C2=O
InChIInChI=1S/C32H40N2O8/c1-27-13-28(2,16-31(5,15-27)25(39)40)22(36)33(21(27)35)11-19-8-7-9-20(10-19)12-34-23(37)29(3)14-30(4,24(34)38)18-32(6,17-29)26(41)42/h7-10H,11-18H2,1-6H3,(H,39,40)(H,41,42)/t27-,28+,29-,30+,31?,32?
InChIKeyKFNARHQTHIEIFT-JZBRLZLPSA-N
XLogP4.00
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 101127329) is (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is CC1(C(=O)O)C[C@@]2(C)C[C@@](C)(C1)C(=O)N(Cc1cccc(CN3C(=O)[C@@]4(C)CC(C)(C(=O)O)C[C@](C)(C4)C3=O)c1)C2=O.
What is the InChIKey of (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is KFNARHQTHIEIFT-JZBRLZLPSA-N. The full InChI is InChI=1S/C32H40N2O8/c1-27-13-28(2,16-31(5,15-27)25(39)40)22(36)33(21(27)35)11-19-8-7-9-20(10-19)12-34-23(37)29(3)14-30(4,24(34)38)18-32(6,17-29)26(41)42/h7-10H,11-18H2,1-6H3,(H,39,40)(H,41,42)/t27-,28+,29-,30+,31?,32?.
What are the key properties of (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid?
(1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 580.68 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[3-[[(1R,5S)-7-carboxy-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenyl]methyl]-1,5,7-trimethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 101127329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).