N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide

C33H65N3O6 — CID 18633957

About N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide

N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide (PubChem CID 18633957) has the molecular formula C33H65N3O6 and a molecular weight of 599.90 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide
• PubChem CID: 18633957
• Molecular Formula: C33H65N3O6
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.49
• IUPAC Name: N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide
• SMILES: CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N
• InChI: InChI=1S/C33H65N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-36(28(38)23-21-19-17-15-13-11-9-7-5-2)33-29(35-32(41)26(3)34)31(40)30(39)27(25-37)42-33/h26-27,29-31,33,37,39-40H,4-25,34H2,1-3H3,(H,35,41)/t26-,27+,29+,30-,31+,33+/m0/s1
• InChIKey: MDWVMOPTVLTLON-VEFNSGNESA-N
• XLogP: 4.93
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

The IUPAC name of N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide (CID 18633957) is N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

The canonical SMILES for N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide is CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)N.

What is the InChIKey of N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

The InChIKey is MDWVMOPTVLTLON-VEFNSGNESA-N. The full InChI is InChI=1S/C33H65N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-36(28(38)23-21-19-17-15-13-11-9-7-5-2)33-29(35-32(41)26(3)34)31(40)30(39)27(25-37)42-33/h26-27,29-31,33,37,39-40H,4-25,34H2,1-3H3,(H,35,41)/t26-,27+,29+,30-,31+,33+/m0/s1.

What are the key properties of N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide has a molecular weight of 599.90 g/mol, XLogP of 4.93, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5R,6R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide is sourced from PubChem (CID 18633957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).