N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

C59H111N7O24 — CID 121246010

About N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (PubChem CID 121246010) has the molecular formula C59H111N7O24 and a molecular weight of 1302.56 g/mol. Its IUPAC name is N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• PubChem CID: 121246010
• Molecular Formula: C59H111N7O24
• Molecular Weight: 1302.56 g/mol
• Exact Mass: 1301.77
• IUPAC Name: N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• SMILES: CC(C)[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1N)OC(CO)[C@H](O)CO
• InChI: InChI=1S/C59H111N7O24/c1-39(2)56(88-42(33-68)41(71)32-67)85-26-8-5-14-45(72)61-20-11-23-64-48(75)17-29-82-36-59(4,37-83-30-18-49(76)65-24-12-21-62-46(73)15-6-9-27-86-57-40(3)52(78)53(79)43(34-69)89-57)38-84-31-19-50(77)66-25-13-22-63-47(74)16-7-10-28-87-58-51(60)55(81)54(80)44(35-70)90-58/h39-44,51-58,67-71,78-81H,5-38,60H2,1-4H3,(H,61,72)(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t40-,41+,42?,43?,44?,51-,52?,53-,54-,55?,56+,57+,58+,59?/m0/s1
• InChIKey: RZDRGZIVKRYUDL-NIEONTRJSA-N
• XLogP: -3.80
• TPSA: 465.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.56
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The IUPAC name of N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (CID 121246010) is N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

What is the SMILES notation for N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The canonical SMILES for N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is CC(C)[C@H](OCCCCC(=O)NCCCNC(=O)CCOCC(C)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C)COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1N)OC(CO)[C@H](O)CO.

What is the InChIKey of N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The InChIKey is RZDRGZIVKRYUDL-NIEONTRJSA-N. The full InChI is InChI=1S/C59H111N7O24/c1-39(2)56(88-42(33-68)41(71)32-67)85-26-8-5-14-45(72)61-20-11-23-64-48(75)17-29-82-36-59(4,37-83-30-18-49(76)65-24-12-21-62-46(73)15-6-9-27-86-57-40(3)52(78)53(79)43(34-69)89-57)38-84-31-19-50(77)66-25-13-22-63-47(74)16-7-10-28-87-58-51(60)55(81)54(80)44(35-70)90-58/h39-44,51-58,67-71,78-81H,5-38,60H2,1-4H3,(H,61,72)(H,62,73)(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t40-,41+,42?,43?,44?,51-,52?,53-,54-,55?,56+,57+,58+,59?/m0/s1.

What are the key properties of N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide has a molecular weight of 1302.56 g/mol, XLogP of -3.80, 53 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[[3-[3-[5-[(2R,3S,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-methyl-3-[3-[3-[5-[(1R)-2-methyl-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]pentanoylamino]propylamino]-3-oxopropoxy]propoxy]propanoylamino]propyl]-5-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 121246010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).