3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide

C74H141N5O22 — CID 121242141

About 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide

3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide (PubChem CID 121242141) has the molecular formula C74H141N5O22 and a molecular weight of 1452.95 g/mol. Its IUPAC name is 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
• PubChem CID: 121242141
• Molecular Formula: C74H141N5O22
• Molecular Weight: 1452.95 g/mol
• Exact Mass: 1452.01
• IUPAC Name: 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
• SMILES: CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCCCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)NC(C)C
• InChI: InChI=1S/C74H141N5O22/c1-54(2)79-74(51-93-45-36-61(84)75-39-30-24-18-12-6-9-15-21-27-33-42-96-71-55(3)65(87)67(89)58(48-80)99-71,52-94-46-37-62(85)76-40-31-25-19-13-7-10-16-22-28-34-43-97-72-56(4)66(88)68(90)59(49-81)100-72)53-95-47-38-63(86)77-41-32-26-20-14-8-11-17-23-29-35-44-98-73-64(78-57(5)83)70(92)69(91)60(50-82)101-73/h54-56,58-60,64-73,79-82,87-92H,6-53H2,1-5H3,(H,75,84)(H,76,85)(H,77,86)(H,78,83)/t55-,56-,58?,59?,60?,64-,65?,66?,67-,68-,69-,70?,71+,72+,73+,74?/m0/s1
• InChIKey: CJTVIOKMCBQBKS-QOULOEOLSA-N
• XLogP: 5.14
• TPSA: 393.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 63
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

The IUPAC name of 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide (CID 121242141) is 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide.

What is the SMILES notation for 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

The canonical SMILES for 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide is CC(=O)N[C@H]1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCCCCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)(COCCC(=O)NCCCCCCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)NC(C)C.

What is the InChIKey of 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

The InChIKey is CJTVIOKMCBQBKS-QOULOEOLSA-N. The full InChI is InChI=1S/C74H141N5O22/c1-54(2)79-74(51-93-45-36-61(84)75-39-30-24-18-12-6-9-15-21-27-33-42-96-71-55(3)65(87)67(89)58(48-80)99-71,52-94-46-37-62(85)76-40-31-25-19-13-7-10-16-22-28-34-43-97-72-56(4)66(88)68(90)59(49-81)100-72)53-95-47-38-63(86)77-41-32-26-20-14-8-11-17-23-29-35-44-98-73-64(78-57(5)83)70(92)69(91)60(50-82)101-73/h54-56,58-60,64-73,79-82,87-92H,6-53H2,1-5H3,(H,75,84)(H,76,85)(H,77,86)(H,78,83)/t55-,56-,58?,59?,60?,64-,65?,66?,67-,68-,69-,70?,71+,72+,73+,74?/m0/s1.

What are the key properties of 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide has a molecular weight of 1452.95 g/mol, XLogP of 5.14, 63 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[12-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecylamino]-3-oxopropoxy]methyl]-3-[3-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecylamino]-3-oxopropoxy]-2-(propan-2-ylamino)propoxy]-N-[12-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide is sourced from PubChem (CID 121242141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).