3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide

C35H55N5O3S2 — CID 170035206

About 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide

3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide (PubChem CID 170035206) has the molecular formula C35H55N5O3S2 and a molecular weight of 657.99 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide
• PubChem CID: 170035206
• Molecular Formula: C35H55N5O3S2
• Molecular Weight: 657.99 g/mol
• Exact Mass: 657.37
• IUPAC Name: 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide
• SMILES: Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2nccn2COCCS(C)(C)C)C(C2CC2)C2CC2)cc1
• InChI: InChI=1S/C35H55N5O3S2/c1-25-31(26(2)40(38-25)24-43-20-22-45(6,7)8)27-13-15-30(16-14-27)37-35(41)33(32(28-9-10-28)29-11-12-29)34-36-17-18-39(34)23-42-19-21-44(3,4)5/h13-18,28-29,32-33H,9-12,19-24H2,1-8H3,(H,37,41)
• InChIKey: RZVNJKAZGRNJNT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.99
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide?

The IUPAC name of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide (CID 170035206) is 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide.

What is the SMILES notation for 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide?

The canonical SMILES for 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide is Cc1nn(COCCS(C)(C)C)c(C)c1-c1ccc(NC(=O)C(c2nccn2COCCS(C)(C)C)C(C2CC2)C2CC2)cc1.

What is the InChIKey of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide?

The InChIKey is RZVNJKAZGRNJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N5O3S2/c1-25-31(26(2)40(38-25)24-43-20-22-45(6,7)8)27-13-15-30(16-14-27)37-35(41)33(32(28-9-10-28)29-11-12-29)34-36-17-18-39(34)23-42-19-21-44(3,4)5/h13-18,28-29,32-33H,9-12,19-24H2,1-8H3,(H,37,41).

What are the key properties of 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide?

3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide has a molecular weight of 657.99 g/mol, XLogP of 6.86, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dicyclopropyl-N-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]phenyl]-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]propanamide is sourced from PubChem (CID 170035206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).