2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid

C25H30N8O7S2 — CID 139897084

About 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid

2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid (PubChem CID 139897084) has the molecular formula C25H30N8O7S2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
• PubChem CID: 139897084
• Molecular Formula: C25H30N8O7S2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid
• SMILES: CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(C(N)=NO)cc5[nH]4)CC3CC(=O)NCC(=O)O)sc2C1
• InChI: InChI=1S/C25H30N8O7S2/c1-31-5-4-17-19(13-31)41-24(29-17)25(37)33-7-6-32(12-16(33)10-20(34)27-11-22(35)36)42(39,40)21-9-14-2-3-15(23(26)30-38)8-18(14)28-21/h2-3,8-9,16,28,38H,4-7,10-13H2,1H3,(H2,26,30)(H,27,34)(H,35,36)
• InChIKey: LFTFBCJBDWLCNB-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 214.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid (CID 139897084) is 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid is CN1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4cc5ccc(C(N)=NO)cc5[nH]4)CC3CC(=O)NCC(=O)O)sc2C1.

What is the InChIKey of 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?

The InChIKey is LFTFBCJBDWLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O7S2/c1-31-5-4-17-19(13-31)41-24(29-17)25(37)33-7-6-32(12-16(33)10-20(34)27-11-22(35)36)42(39,40)21-9-14-2-3-15(23(26)30-38)8-18(14)28-21/h2-3,8-9,16,28,38H,4-7,10-13H2,1H3,(H2,26,30)(H,27,34)(H,35,36).

What are the key properties of 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid?

2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid has a molecular weight of 618.70 g/mol, XLogP of -0.19, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[6-(N'-hydroxycarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 139897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).