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

C36H48ClN3O5Si — CID 90685424

IUPAC(1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C36H48ClN3O5Si/c1-24(41)38-22-29-20-30(26-15-13-25(14-16-26)10-9-19-45-46(5,6)36(2,3)4)33(32(23-38)40(29)35(43)44)34(42)39(28-17-18-28)21-27-11-7-8-12-31(27)37/h7-8,11-16,28-29,32H,9-10,17-23H2,1-6H3,(H,43,44)/t29-,32-/m1/s1
InChIKeyQPBPSKRETNLYCL-QLWXXVCSSA-N
MW666.34 g/mol
LogP7.22
Rot. Bonds10

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

(1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90685424) has the molecular formula C36H48ClN3O5Si and a molecular weight of 666.34 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90685424
Molecular FormulaC36H48ClN3O5Si
Molecular Weight666.34 g/mol
Exact Mass665.31
IUPAC Name(1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C36H48ClN3O5Si/c1-24(41)38-22-29-20-30(26-15-13-25(14-16-26)10-9-19-45-46(5,6)36(2,3)4)33(32(23-38)40(29)35(43)44)34(42)39(28-17-18-28)21-27-11-7-8-12-31(27)37/h7-8,11-16,28-29,32H,9-10,17-23H2,1-6H3,(H,43,44)/t29-,32-/m1/s1
InChIKeyQPBPSKRETNLYCL-QLWXXVCSSA-N
XLogP7.22
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.34
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90685424) is (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is CC(=O)N1C[C@H]2CC(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is QPBPSKRETNLYCL-QLWXXVCSSA-N. The full InChI is InChI=1S/C36H48ClN3O5Si/c1-24(41)38-22-29-20-30(26-15-13-25(14-16-26)10-9-19-45-46(5,6)36(2,3)4)33(32(23-38)40(29)35(43)44)34(42)39(28-17-18-28)21-27-11-7-8-12-31(27)37/h7-8,11-16,28-29,32H,9-10,17-23H2,1-6H3,(H,43,44)/t29-,32-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 666.34 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90685424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).