2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C34H42N6O10 — CID 90990558

About 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 90990558) has the molecular formula C34H42N6O10 and a molecular weight of 694.74 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• PubChem CID: 90990558
• Molecular Formula: C34H42N6O10
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.30
• IUPAC Name: 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• SMILES: COc1ccccc1N1CCN(C(=O)CNC(=O)C(Nc2cccc(C(N)=NO)c2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)CC1
• InChI: InChI=1S/C34H42N6O10/c1-48-25-12-5-3-10-23(25)39-13-15-40(16-14-39)27(42)18-36-33(46)28(37-21-8-6-7-20(17-21)32(35)38-47)22-9-2-4-11-24(22)49-34-31(45)30(44)29(43)26(19-41)50-34/h2-12,17,26,28-31,34,37,41,43-45,47H,13-16,18-19H2,1H3,(H2,35,38)(H,36,46)
• InChIKey: SXBLHLXOIBPNPQ-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 231.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 90990558) is 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is COc1ccccc1N1CCN(C(=O)CNC(=O)C(Nc2cccc(C(N)=NO)c2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)CC1.

What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The InChIKey is SXBLHLXOIBPNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O10/c1-48-25-12-5-3-10-23(25)39-13-15-40(16-14-39)27(42)18-36-33(46)28(37-21-8-6-7-20(17-21)32(35)38-47)22-9-2-4-11-24(22)49-34-31(45)30(44)29(43)26(19-41)50-34/h2-12,17,26,28-31,34,37,41,43-45,47H,13-16,18-19H2,1H3,(H2,35,38)(H,36,46).

What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 694.74 g/mol, XLogP of -0.41, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 90990558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).