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

C45H50ClN3O5Si — CID 91477935

IUPAC(1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C45H50ClN3O5Si/c1-31(50)47-29-36-27-39(42(41(30-47)49(36)44(52)53)43(51)48(35-23-24-35)28-34-13-11-12-18-40(34)46)33-21-19-32(20-22-33)25-26-54-55(45(2,3)4,37-14-7-5-8-15-37)38-16-9-6-10-17-38/h5-22,35-36,41H,23-30H2,1-4H3,(H,52,53)/t36-,41-/m1/s1
InChIKeyLQRNDZHZFOKLJF-PDGFCRNHSA-N
MW776.45 g/mol
LogP7.39
Rot. Bonds11

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

(1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 91477935) has the molecular formula C45H50ClN3O5Si and a molecular weight of 776.45 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID91477935
Molecular FormulaC45H50ClN3O5Si
Molecular Weight776.45 g/mol
Exact Mass775.32
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)[C@@H](C1)N2C(=O)O
InChIInChI=1S/C45H50ClN3O5Si/c1-31(50)47-29-36-27-39(42(41(30-47)49(36)44(52)53)43(51)48(35-23-24-35)28-34-13-11-12-18-40(34)46)33-21-19-32(20-22-33)25-26-54-55(45(2,3)4,37-14-7-5-8-15-37)38-16-9-6-10-17-38/h5-22,35-36,41H,23-30H2,1-4H3,(H,52,53)/t36-,41-/m1/s1
InChIKeyLQRNDZHZFOKLJF-PDGFCRNHSA-N
XLogP7.39
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.45
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 91477935) is (1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]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(CCO[Si](c4ccccc4)(c4ccccc4)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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is LQRNDZHZFOKLJF-PDGFCRNHSA-N. The full InChI is InChI=1S/C45H50ClN3O5Si/c1-31(50)47-29-36-27-39(42(41(30-47)49(36)44(52)53)43(51)48(35-23-24-35)28-34-13-11-12-18-40(34)46)33-21-19-32(20-22-33)25-26-54-55(45(2,3)4,37-14-7-5-8-15-37)38-16-9-6-10-17-38/h5-22,35-36,41H,23-30H2,1-4H3,(H,52,53)/t36-,41-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-3-acetyl-7-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 776.45 g/mol, XLogP of 7.39, 11 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-[2-[tert-butyl(diphenyl)silyl]oxyethyl]phenyl]-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 91477935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).