(1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C38H52N2O7Si — CID 90763596

About (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

(1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 90763596) has the molecular formula C38H52N2O7Si and a molecular weight of 676.93 g/mol. Its IUPAC name is (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• PubChem CID: 90763596
• Molecular Formula: C38H52N2O7Si
• Molecular Weight: 676.93 g/mol
• Exact Mass: 676.35
• IUPAC Name: (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• SMILES: COc1cccc(CN(C(=O)C2=C(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C
• InChI: InChI=1S/C38H52N2O7Si/c1-24-27(11-8-12-33(24)46-5)23-39(29-17-18-29)35(41)34-31(22-30-20-28(36(42)43)21-32(34)40(30)37(44)45)26-15-13-25(14-16-26)10-9-19-47-48(6,7)38(2,3)4/h8,11-16,28-30,32H,9-10,17-23H2,1-7H3,(H,42,43)(H,44,45)/t28-,30-,32+/m1/s1
• InChIKey: JYCHKATZBGRJAP-MZMVFCBMSA-N
• XLogP: 7.52
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.93
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The IUPAC name of (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 90763596) is (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

What is the SMILES notation for (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The canonical SMILES for (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is COc1cccc(CN(C(=O)C2=C(c3ccc(CCCO[Si](C)(C)C(C)(C)C)cc3)C[C@H]3C[C@@H](C(=O)O)C[C@@H]2N3C(=O)O)C2CC2)c1C.

What is the InChIKey of (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The InChIKey is JYCHKATZBGRJAP-MZMVFCBMSA-N. The full InChI is InChI=1S/C38H52N2O7Si/c1-24-27(11-8-12-33(24)46-5)23-39(29-17-18-29)35(41)34-31(22-30-20-28(36(42)43)21-32(34)40(30)37(44)45)26-15-13-25(14-16-26)10-9-19-47-48(6,7)38(2,3)4/h8,11-16,28-30,32H,9-10,17-23H2,1-7H3,(H,42,43)(H,44,45)/t28-,30-,32+/m1/s1.

What are the key properties of (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

(1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 676.93 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5S)-7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-9-azabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 90763596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).