(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C44H48ClN3O6Si — CID 90891179

IUPAC(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCC(C)(C)[Si](OCCc1ccc(C2=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@H]3CN(C(=O)O)C[C@@H](C2)N3C(=O)O)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H48ClN3O6Si/c1-44(2,3)55(35-13-6-4-7-14-35,36-15-8-5-9-16-36)54-25-24-30-18-20-31(21-19-30)37-26-34-28-46(42(50)51)29-39(48(34)43(52)53)40(37)41(49)47(33-22-23-33)27-32-12-10-11-17-38(32)45/h4-21,33-34,39H,22-29H2,1-3H3,(H,50,51)(H,52,53)/t34-,39-/m1/s1
InChIKeyWPGLDWGXKFDAKV-FXBDCZLJSA-N
MW778.42 g/mol
LogP7.52
Rot. Bonds11

About (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 90891179) has the molecular formula C44H48ClN3O6Si and a molecular weight of 778.42 g/mol. Its IUPAC name is (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
PubChem CID90891179
Molecular FormulaC44H48ClN3O6Si
Molecular Weight778.42 g/mol
Exact Mass777.30
IUPAC Name(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
SMILESCC(C)(C)[Si](OCCc1ccc(C2=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@H]3CN(C(=O)O)C[C@@H](C2)N3C(=O)O)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H48ClN3O6Si/c1-44(2,3)55(35-13-6-4-7-14-35,36-15-8-5-9-16-36)54-25-24-30-18-20-31(21-19-30)37-26-34-28-46(42(50)51)29-39(48(34)43(52)53)40(37)41(49)47(33-22-23-33)27-32-12-10-11-17-38(32)45/h4-21,33-34,39H,22-29H2,1-3H3,(H,50,51)(H,52,53)/t34-,39-/m1/s1
InChIKeyWPGLDWGXKFDAKV-FXBDCZLJSA-N
XLogP7.52
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.42
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The IUPAC name of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 90891179) is (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The canonical SMILES for (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is CC(C)(C)[Si](OCCc1ccc(C2=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@H]3CN(C(=O)O)C[C@@H](C2)N3C(=O)O)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
The InChIKey is WPGLDWGXKFDAKV-FXBDCZLJSA-N. The full InChI is InChI=1S/C44H48ClN3O6Si/c1-44(2,3)55(35-13-6-4-7-14-35,36-15-8-5-9-16-36)54-25-24-30-18-20-31(21-19-30)37-26-34-28-46(42(50)51)29-39(48(34)43(52)53)40(37)41(49)47(33-22-23-33)27-32-12-10-11-17-38(32)45/h4-21,33-34,39H,22-29H2,1-3H3,(H,50,51)(H,52,53)/t34-,39-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?
(1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 778.42 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 90891179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).