(3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide

C34H53F5N4O5SSi — CID 172509393

About (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide

(3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide (PubChem CID 172509393) has the molecular formula C34H53F5N4O5SSi and a molecular weight of 752.96 g/mol. Its IUPAC name is (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide
• PubChem CID: 172509393
• Molecular Formula: C34H53F5N4O5SSi
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.34
• IUPAC Name: (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide
• SMILES: C[C@H](O[C@H](C)[C@H](N[S@](=O)C(C)(C)C)c1nc2cc([C@@H](COC3CC3)C(C(N)=O)C3CC(F)(F)C3)ccc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C34H53F5N4O5SSi/c1-20(48-21(2)34(37,38)39)29(42-49(45)32(3,4)5)31-41-26-15-22(9-12-27(26)43(31)19-46-13-14-50(6,7)8)25(18-47-24-10-11-24)28(30(40)44)23-16-33(35,36)17-23/h9,12,15,20-21,23-25,28-29,42H,10-11,13-14,16-19H2,1-8H3,(H2,40,44)/t20-,21+,25-,28?,29+,49-/m1/s1
• InChIKey: PACHGOJLIGPIAU-ZWGZLACJSA-N
• XLogP: 7.21
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide?

The IUPAC name of (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide (CID 172509393) is (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide.

What is the SMILES notation for (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide?

The canonical SMILES for (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide is C[C@H](O[C@H](C)[C@H](N[S@](=O)C(C)(C)C)c1nc2cc([C@@H](COC3CC3)C(C(N)=O)C3CC(F)(F)C3)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.

What is the InChIKey of (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide?

The InChIKey is PACHGOJLIGPIAU-ZWGZLACJSA-N. The full InChI is InChI=1S/C34H53F5N4O5SSi/c1-20(48-21(2)34(37,38)39)29(42-49(45)32(3,4)5)31-41-26-15-22(9-12-27(26)43(31)19-46-13-14-50(6,7)8)25(18-47-24-10-11-24)28(30(40)44)23-16-33(35,36)17-23/h9,12,15,20-21,23-25,28-29,42H,10-11,13-14,16-19H2,1-8H3,(H2,40,44)/t20-,21+,25-,28?,29+,49-/m1/s1.

What are the key properties of (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide?

(3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide has a molecular weight of 752.96 g/mol, XLogP of 7.21, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide is sourced from PubChem (CID 172509393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).