(3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid

C42H48ClN3O8 — CID 91108233

About (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid

(3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid (PubChem CID 91108233) has the molecular formula C42H48ClN3O8 and a molecular weight of 758.31 g/mol. Its IUPAC name is (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid
• PubChem CID: 91108233
• Molecular Formula: C42H48ClN3O8
• Molecular Weight: 758.31 g/mol
• Exact Mass: 757.31
• IUPAC Name: (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid
• SMILES: Cc1ccc(CCN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)C[C@@H](CC(=O)O)OC=O)C[C@H]2N3)C2CC2)cc1
• InChI: InChI=1S/C42H48ClN3O8/c1-26-4-6-29(7-5-26)14-15-46(32-10-11-32)42(51)41-35(20-31-23-45(24-37(41)44-31)39(48)21-34(54-25-47)22-40(49)50)30-8-12-33(13-9-30)52-16-17-53-38-19-28(3)27(2)18-36(38)43/h4-9,12-13,18-19,25,31-32,34,37,44H,10-11,14-17,20-24H2,1-3H3,(H,49,50)/t31-,34+,37-/m1/s1
• InChIKey: YHYIBJJUPCTTJA-WXEAQWFJSA-N
• XLogP: 5.69
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.31
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid?

The IUPAC name of (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid (CID 91108233) is (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid.

What is the SMILES notation for (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid?

The canonical SMILES for (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid is Cc1ccc(CCN(C(=O)C2=C(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)C[C@@H]3CN(C(=O)C[C@@H](CC(=O)O)OC=O)C[C@H]2N3)C2CC2)cc1.

What is the InChIKey of (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid?

The InChIKey is YHYIBJJUPCTTJA-WXEAQWFJSA-N. The full InChI is InChI=1S/C42H48ClN3O8/c1-26-4-6-29(7-5-26)14-15-46(32-10-11-32)42(51)41-35(20-31-23-45(24-37(41)44-31)39(48)21-34(54-25-47)22-40(49)50)30-8-12-33(13-9-30)52-16-17-53-38-19-28(3)27(2)18-36(38)43/h4-9,12-13,18-19,25,31-32,34,37,44H,10-11,14-17,20-24H2,1-3H3,(H,49,50)/t31-,34+,37-/m1/s1.

What are the key properties of (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid?

(3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid has a molecular weight of 758.31 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid is sourced from PubChem (CID 91108233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).