3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C39H43N3O5S2 — CID 46227691

About 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 46227691) has the molecular formula C39H43N3O5S2 and a molecular weight of 697.92 g/mol. Its IUPAC name is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 46227691
• Molecular Formula: C39H43N3O5S2
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.26
• IUPAC Name: 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)cs1
• InChI: InChI=1S/C39H43N3O5S2/c1-24(43)42-28(18-27-10-8-9-11-32(27)42)22-47-29-16-17-33-30(19-29)35(49-38(2,3)4)34(20-39(5,6)36(44)45)41(33)21-25-12-14-26(15-13-25)31-23-48-37(40-31)46-7/h8-17,19,23,28H,18,20-22H2,1-7H3,(H,44,45)/t28-/m0/s1
• InChIKey: DKNZCCXWLGRSDV-NDEPHWFRSA-N
• XLogP: 8.72
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 46227691) is 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is COc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)cs1.

What is the InChIKey of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is DKNZCCXWLGRSDV-NDEPHWFRSA-N. The full InChI is InChI=1S/C39H43N3O5S2/c1-24(43)42-28(18-27-10-8-9-11-32(27)42)22-47-29-16-17-33-30(19-29)35(49-38(2,3)4)34(20-39(5,6)36(44)45)41(33)21-25-12-14-26(15-13-25)31-23-48-37(40-31)46-7/h8-17,19,23,28H,18,20-22H2,1-7H3,(H,44,45)/t28-/m0/s1.

What are the key properties of 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 697.92 g/mol, XLogP of 8.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(2-methoxy-1,3-thiazol-4-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46227691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).