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

C25H46N4O8 — CID 59335270

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-aminodecanamide

N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminodecanamide (PubChem CID 59335270) has the molecular formula C25H46N4O8 and a molecular weight of 530.66 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-aminodecanamide.

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-aminodecanamide
• PubChem CID: 59335270
• Molecular Formula: C25H46N4O8
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.33
• 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-aminodecanamide
• SMILES: CCCCCCCCC(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/C25H46N4O8/c1-5-6-7-8-9-10-11-16(26)24(36)28-17(21(33)14(2)3)12-19(32)29-25-20(27-15(4)31)23(35)22(34)18(13-30)37-25/h14,16-18,20,22-23,25,30,34-35H,5-13,26H2,1-4H3,(H,27,31)(H,28,36)(H,29,32)/t16?,17?,18?,20?,22-,23+,25+/m0/s1
• InChIKey: JPRYOZJPWJOBNS-SBANCFEWSA-N
• XLogP: -0.78
• TPSA: 200.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	-0.78
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-aminodecanamide?

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-aminodecanamide (CID 59335270) 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-aminodecanamide.

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-aminodecanamide?

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-aminodecanamide is CCCCCCCCC(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-aminodecanamide?

The InChIKey is JPRYOZJPWJOBNS-SBANCFEWSA-N. The full InChI is InChI=1S/C25H46N4O8/c1-5-6-7-8-9-10-11-16(26)24(36)28-17(21(33)14(2)3)12-19(32)29-25-20(27-15(4)31)23(35)22(34)18(13-30)37-25/h14,16-18,20,22-23,25,30,34-35H,5-13,26H2,1-4H3,(H,27,31)(H,28,36)(H,29,32)/t16?,17?,18?,20?,22-,23+,25+/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-aminodecanamide?

N-[1-[[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-5-methyl-1,4-dioxohexan-3-yl]-2-aminodecanamide has a molecular weight of 530.66 g/mol, XLogP of -0.78, 16 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-aminodecanamide is sourced from PubChem (CID 59335270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).