acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide

C46H56N8O5S — CID 10123532

About acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide

acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide (PubChem CID 10123532) has the molecular formula C46H56N8O5S and a molecular weight of 833.07 g/mol. Its IUPAC name is acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide
• PubChem CID: 10123532
• Molecular Formula: C46H56N8O5S
• Molecular Weight: 833.07 g/mol
• Exact Mass: 832.41
• IUPAC Name: acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide
• SMILES: CC(=O)O.CSCCN/C(=N\Cc1ccco1)N1CCN(CCN(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C(=O)N(C)CCc2c[nH]c3ccccc23)CC1
• InChI: InChI=1S/C44H52N8O3S.C2H4O2/c1-49(20-17-33-30-46-40-15-7-5-11-36(33)40)42(53)38-13-3-4-14-39(38)43(54)51(21-18-34-31-47-41-16-8-6-12-37(34)41)25-22-50-23-26-52(27-24-50)44(45-19-29-56-2)48-32-35-10-9-28-55-35;1-2(3)4/h3-16,28,30-31,46-47H,17-27,29,32H2,1-2H3,(H,45,48);1H3,(H,3,4)
• InChIKey: XPYFNRSJRSNXGI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 153.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?

The IUPAC name of acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide (CID 10123532) is acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide.

What is the SMILES notation for acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?

The canonical SMILES for acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide is CC(=O)O.CSCCN/C(=N\Cc1ccco1)N1CCN(CCN(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C(=O)N(C)CCc2c[nH]c3ccccc23)CC1.

What is the InChIKey of acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?

The InChIKey is XPYFNRSJRSNXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N8O3S.C2H4O2/c1-49(20-17-33-30-46-40-15-7-5-11-36(33)40)42(53)38-13-3-4-14-39(38)43(54)51(21-18-34-31-47-41-16-8-6-12-37(34)41)25-22-50-23-26-52(27-24-50)44(45-19-29-56-2)48-32-35-10-9-28-55-35;1-2(3)4/h3-16,28,30-31,46-47H,17-27,29,32H2,1-2H3,(H,45,48);1H3,(H,3,4).

What are the key properties of acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide?

acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide has a molecular weight of 833.07 g/mol, XLogP of 6.46, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-N-[2-[4-[N'-(furan-2-ylmethyl)-N-(2-methylsulfanylethyl)carbamimidoyl]piperazin-1-yl]ethyl]-1-N,2-N-bis[2-(1H-indol-3-yl)ethyl]-1-N-methylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 10123532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).