(2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C28H38N6O8 — CID 70328384

About (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

(2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 70328384) has the molecular formula C28H38N6O8 and a molecular weight of 586.65 g/mol. Its IUPAC name is (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• PubChem CID: 70328384
• Molecular Formula: C28H38N6O8
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.28
• IUPAC Name: (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• SMILES: [H]/N=C(\N)c1cccc(N[C@@H](C(=O)NCC(=O)N2CCN(C)CC2)c2ccccc2O[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O)c1
• InChI: InChI=1S/C28H38N6O8/c1-33-9-11-34(12-10-33)21(36)14-31-27(40)22(32-17-6-4-5-16(13-17)26(29)30)18-7-2-3-8-19(18)41-28-25(39)24(38)23(37)20(15-35)42-28/h2-8,13,20,22-25,28,32,35,37-39H,9-12,14-15H2,1H3,(H3,29,30)(H,31,40)/t20-,22-,23?,24+,25?,28-/m1/s1
• InChIKey: INQRIAKSJRBAIY-HAUZDRAYSA-N
• XLogP: -1.81
• TPSA: 213.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	-1.81
H-Bond Donors ≤ 5	8
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 (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The IUPAC name of (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 70328384) is (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

What is the SMILES notation for (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The canonical SMILES for (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is [H]/N=C(\N)c1cccc(N[C@@H](C(=O)NCC(=O)N2CCN(C)CC2)c2ccccc2O[C@@H]2O[C@H](CO)C(O)[C@H](O)C2O)c1.

What is the InChIKey of (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The InChIKey is INQRIAKSJRBAIY-HAUZDRAYSA-N. The full InChI is InChI=1S/C28H38N6O8/c1-33-9-11-34(12-10-33)21(36)14-31-27(40)22(32-17-6-4-5-16(13-17)26(29)30)18-7-2-3-8-19(18)41-28-25(39)24(38)23(37)20(15-35)42-28/h2-8,13,20,22-25,28,32,35,37-39H,9-12,14-15H2,1H3,(H3,29,30)(H,31,40)/t20-,22-,23?,24+,25?,28-/m1/s1.

What are the key properties of (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

(2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 586.65 g/mol, XLogP of -1.81, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-carbamimidoylanilino)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-[2-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 70328384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).