N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide

C58H104N6O22 — CID 167534519

About N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide

N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide (PubChem CID 167534519) has the molecular formula C58H104N6O22 and a molecular weight of 1237.49 g/mol. Its IUPAC name is N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide.

Molecular Properties

• Compound Name: N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide
• PubChem CID: 167534519
• Molecular Formula: C58H104N6O22
• Molecular Weight: 1237.49 g/mol
• Exact Mass: 1236.72
• IUPAC Name: N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)CCCCCC(=O)CCOCC(CO)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)NC(=O)CCCC(=O)NCCCCCCOC(C)C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C58H104N6O22/c1-39(2)82-29-13-6-5-12-26-59-47(73)22-16-23-49(75)64-58(36-67,37-80-32-24-43(71)19-9-7-8-18-42(70)20-10-14-30-83-56-50(62-40(3)68)54(78)52(76)44(34-65)85-56)38-81-33-25-48(74)61-28-17-27-60-46(72)21-11-15-31-84-57-51(63-41(4)69)55(79)53(77)45(35-66)86-57/h39,44-45,50-57,65-67,76-79H,5-38H2,1-4H3,(H,59,73)(H,60,72)(H,61,74)(H,62,68)(H,63,69)(H,64,75)/t44?,45?,50?,51?,52-,53-,54+,55+,56+,57+,58?/m0/s1
• InChIKey: MQTPBMZTLFRYHX-ABBCSIBZSA-N
• XLogP: -1.11
• TPSA: 414.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.49
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide?

The IUPAC name of N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide (CID 167534519) is N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide.

What is the SMILES notation for N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide?

The canonical SMILES for N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide is CC(=O)NC1[C@H](OCCCCC(=O)CCCCCC(=O)CCOCC(CO)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)NC(=O)CCCC(=O)NCCCCCCOC(C)C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide?

The InChIKey is MQTPBMZTLFRYHX-ABBCSIBZSA-N. The full InChI is InChI=1S/C58H104N6O22/c1-39(2)82-29-13-6-5-12-26-59-47(73)22-16-23-49(75)64-58(36-67,37-80-32-24-43(71)19-9-7-8-18-42(70)20-10-14-30-83-56-50(62-40(3)68)54(78)52(76)44(34-65)85-56)38-81-33-25-48(74)61-28-17-27-60-46(72)21-11-15-31-84-57-51(63-41(4)69)55(79)53(77)45(35-66)86-57/h39,44-45,50-57,65-67,76-79H,5-38H2,1-4H3,(H,59,73)(H,60,72)(H,61,74)(H,62,68)(H,63,69)(H,64,75)/t44?,45?,50?,51?,52-,53-,54+,55+,56+,57+,58?/m0/s1.

What are the key properties of N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide?

N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide has a molecular weight of 1237.49 g/mol, XLogP of -1.11, 50 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[13-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[3-[3-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-3-hydroxypropan-2-yl]-N-(6-propan-2-yloxyhexyl)pentanediamide is sourced from PubChem (CID 167534519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).