4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid

C32H34N6O7S2 — CID 90449882

About 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid

4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid (PubChem CID 90449882) has the molecular formula C32H34N6O7S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid
• PubChem CID: 90449882
• Molecular Formula: C32H34N6O7S2
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.19
• IUPAC Name: 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid
• SMILES: COc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)N(CCCC(=O)O)Cc5ccccc5)ccc43)sc2n1
• InChI: InChI=1S/C32H34N6O7S2/c1-21(39)36-16-14-32(19-36)20-38(31(42)35-30-33-25-11-13-27(45-2)34-29(25)46-30)26-12-10-23(17-24(26)32)47(43,44)37(15-6-9-28(40)41)18-22-7-4-3-5-8-22/h3-5,7-8,10-13,17H,6,9,14-16,18-20H2,1-2H3,(H,40,41)(H,33,35,42)
• InChIKey: WDBHDXNVLFCSBL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 162.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid?

The IUPAC name of 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid (CID 90449882) is 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid.

What is the SMILES notation for 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid?

The canonical SMILES for 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid is COc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(S(=O)(=O)N(CCCC(=O)O)Cc5ccccc5)ccc43)sc2n1.

What is the InChIKey of 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid?

The InChIKey is WDBHDXNVLFCSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O7S2/c1-21(39)36-16-14-32(19-36)20-38(31(42)35-30-33-25-11-13-27(45-2)34-29(25)46-30)26-12-10-23(17-24(26)32)47(43,44)37(15-6-9-28(40)41)18-22-7-4-3-5-8-22/h3-5,7-8,10-13,17H,6,9,14-16,18-20H2,1-2H3,(H,40,41)(H,33,35,42).

What are the key properties of 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid?

4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid has a molecular weight of 678.79 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1'-acetyl-1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]sulfonyl-benzylamino]butanoic acid is sourced from PubChem (CID 90449882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).