N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide

C27H50N4O8 — CID 59335289

About N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide

N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide (PubChem CID 59335289) has the molecular formula C27H50N4O8 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide.

Molecular Properties

• Compound Name: N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide
• PubChem CID: 59335289
• Molecular Formula: C27H50N4O8
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.36
• IUPAC Name: N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide
• SMILES: CCCCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)C(C)C
• InChI: InChI=1S/C27H50N4O8/c1-5-6-7-8-9-10-11-12-13-18(28)26(38)30-19(23(35)16(2)3)14-21(34)31-27-22(29-17(4)33)25(37)24(36)20(15-32)39-27/h16,18-20,22,24-25,27,32,36-37H,5-15,28H2,1-4H3,(H,29,33)(H,30,38)(H,31,34)/t18?,19?,20?,22?,24-,25+,27+/m0/s1
• InChIKey: UMYBLYSTMDKSGE-OXRBNPTMSA-N
• XLogP: 0.00
• TPSA: 200.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide?

The IUPAC name of N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide (CID 59335289) is N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide.

What is the SMILES notation for N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide?

The canonical SMILES for N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide is CCCCCCCCCCC(N)C(=O)NC(CC(=O)N[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)C(=O)C(C)C.

What is the InChIKey of N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide?

The InChIKey is UMYBLYSTMDKSGE-OXRBNPTMSA-N. The full InChI is InChI=1S/C27H50N4O8/c1-5-6-7-8-9-10-11-12-13-18(28)26(38)30-19(23(35)16(2)3)14-21(34)31-27-22(29-17(4)33)25(37)24(36)20(15-32)39-27/h16,18-20,22,24-25,27,32,36-37H,5-15,28H2,1-4H3,(H,29,33)(H,30,38)(H,31,34)/t18?,19?,20?,22?,24-,25+,27+/m0/s1.

What are the key properties of N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide?

N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide has a molecular weight of 558.72 g/mol, XLogP of 0.00, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminododecanamide is sourced from PubChem (CID 59335289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).