N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide

C59H105N3O24 — CID 162253447

About N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide

N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide (PubChem CID 162253447) has the molecular formula C59H105N3O24 and a molecular weight of 1240.49 g/mol. Its IUPAC name is N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide.

Molecular Properties

• Compound Name: N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide
• PubChem CID: 162253447
• Molecular Formula: C59H105N3O24
• Molecular Weight: 1240.49 g/mol
• Exact Mass: 1239.71
• IUPAC Name: N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide
• SMILES: CC(C)CC(C)(C)C(COCC(=O)CCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCC(=O)CCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C59H105N3O24/c1-36(2)26-58(6,7)59(33-78-30-40(66)14-8-20-60-46(69)17-11-23-81-55-37(3)49(72)52(75)43(27-63)84-55,34-79-31-41(67)15-9-21-61-47(70)18-12-24-82-56-38(4)50(73)53(76)44(28-64)85-56)35-80-32-42(68)16-10-22-62-48(71)19-13-25-83-57-39(5)51(74)54(77)45(29-65)86-57/h36-39,43-45,49-57,63-65,72-77H,8-35H2,1-7H3,(H,60,69)(H,61,70)(H,62,71)/t37?,38?,39?,43?,44?,45?,49-,50-,51-,52+,53+,54+,55-,56-,57-,59?/m1/s1
• InChIKey: ZYHDNUVNHZQUBH-URNMIWAVSA-N
• XLogP: -0.89
• TPSA: 403.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.49
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide?

The IUPAC name of N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide (CID 162253447) is N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide.

What is the SMILES notation for N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide?

The canonical SMILES for N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide is CC(C)CC(C)(C)C(COCC(=O)CCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCC(=O)CCCNC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide?

The InChIKey is ZYHDNUVNHZQUBH-URNMIWAVSA-N. The full InChI is InChI=1S/C59H105N3O24/c1-36(2)26-58(6,7)59(33-78-30-40(66)14-8-20-60-46(69)17-11-23-81-55-37(3)49(72)52(75)43(27-63)84-55,34-79-31-41(67)15-9-21-61-47(70)18-12-24-82-56-38(4)50(73)53(76)44(28-64)85-56)35-80-32-42(68)16-10-22-62-48(71)19-13-25-83-57-39(5)51(74)54(77)45(29-65)86-57/h36-39,43-45,49-57,63-65,72-77H,8-35H2,1-7H3,(H,60,69)(H,61,70)(H,62,71)/t37?,38?,39?,43?,44?,45?,49-,50-,51-,52+,53+,54+,55-,56-,57-,59?/m1/s1.

What are the key properties of N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide?

N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide has a molecular weight of 1240.49 g/mol, XLogP of -0.89, 45 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2,2-bis[[5-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-2-oxopentoxy]methyl]-3,3,5-trimethylhexoxy]-4-oxopentyl]-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanamide is sourced from PubChem (CID 162253447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).