2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid

C32H36ClN5O9S — CID 118604663

About 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid

2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid (PubChem CID 118604663) has the molecular formula C32H36ClN5O9S and a molecular weight of 702.19 g/mol. Its IUPAC name is 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid
• PubChem CID: 118604663
• Molecular Formula: C32H36ClN5O9S
• Molecular Weight: 702.19 g/mol
• Exact Mass: 701.19
• IUPAC Name: 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid
• SMILES: CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClN5O9S/c1-19-24(14-31(44)45)25-13-23(9-10-26(25)38(19)32(46)21-5-7-22(33)8-6-21)47-12-4-3-11-34-27(40)15-35-28(41)16-36-29(42)17-37-30(43)18-48-20(2)39/h5-10,13H,3-4,11-12,14-18H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,44,45)
• InChIKey: AGDYSIWQMYMMRW-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 202.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.19
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid?

The IUPAC name of 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid (CID 118604663) is 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid?

The InChIKey is AGDYSIWQMYMMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O9S/c1-19-24(14-31(44)45)25-13-23(9-10-26(25)38(19)32(46)21-5-7-22(33)8-6-21)47-12-4-3-11-34-27(40)15-35-28(41)16-36-29(42)17-37-30(43)18-48-20(2)39/h5-10,13H,3-4,11-12,14-18H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,44,45).

What are the key properties of 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid?

2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid has a molecular weight of 702.19 g/mol, XLogP of 1.82, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butoxy]-1-(4-chlorobenzoyl)-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 118604663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).