ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate

C31H37N7O8S2 — CID 22710982

About ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate

ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate (PubChem CID 22710982) has the molecular formula C31H37N7O8S2 and a molecular weight of 699.81 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate
• PubChem CID: 22710982
• Molecular Formula: C31H37N7O8S2
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.21
• IUPAC Name: ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CC1CN(S(=O)(=O)c2ccc3cc(/C(N)=N\C(=O)OC)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2
• InChI: InChI=1S/C31H37N7O8S2/c1-4-46-27(40)16-34-26(39)14-22-17-37(9-10-38(22)30(41)29-35-24-11-18(2)33-15-25(24)47-29)48(43,44)23-8-7-19-12-21(6-5-20(19)13-23)28(32)36-31(42)45-3/h5-8,12-13,18,22,33H,4,9-11,14-17H2,1-3H3,(H,34,39)(H2,32,36,42)
• InChIKey: GFDGOZORDOJXLK-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 202.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate (CID 22710982) is ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CC1CN(S(=O)(=O)c2ccc3cc(/C(N)=N\C(=O)OC)ccc3c2)CCN1C(=O)c1nc2c(s1)CNC(C)C2.

What is the InChIKey of ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

The InChIKey is GFDGOZORDOJXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O8S2/c1-4-46-27(40)16-34-26(39)14-22-17-37(9-10-38(22)30(41)29-35-24-11-18(2)33-15-25(24)47-29)48(43,44)23-8-7-19-12-21(6-5-20(19)13-23)28(32)36-31(42)45-3/h5-8,12-13,18,22,33H,4,9-11,14-17H2,1-3H3,(H,34,39)(H2,32,36,42).

What are the key properties of ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate?

ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate has a molecular weight of 699.81 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[6-[(E)-N'-methoxycarbonylcarbamimidoyl]naphthalen-2-yl]sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 22710982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).