N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide

C41H77N3O17 — CID 165007346

About N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide

N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide (PubChem CID 165007346) has the molecular formula C41H77N3O17 and a molecular weight of 884.07 g/mol. Its IUPAC name is N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide.

Molecular Properties

• Compound Name: N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide
• PubChem CID: 165007346
• Molecular Formula: C41H77N3O17
• Molecular Weight: 884.07 g/mol
• Exact Mass: 883.53
• IUPAC Name: N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide
• SMILES: C[C@@H]1C[C@@H](CO)N(C(=O)CCCCCCC(=O)[C@@H](CCCCNC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)NC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)C1
• InChI: InChI=1S/C41H77N3O17/c1-27-24-28(26-47)44(25-27)35(53)16-5-3-2-4-13-30(48)29(43-34(52)15-8-11-23-61-41(59)39(57)37(55)32(50)18-21-46)12-6-9-19-42-33(51)14-7-10-22-60-40(58)38(56)36(54)31(49)17-20-45/h27-29,31-32,36-41,45-47,49-50,54-59H,2-26H2,1H3,(H,42,51)(H,43,52)/t27-,28+,29-,31?,32?,36?,37?,38?,39?,40?,41?/m1/s1
• InChIKey: CMAOECDBBLFZKW-BGTUQAMJSA-N
• XLogP: -2.16
• TPSA: 336.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.07
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

The IUPAC name of N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide (CID 165007346) is N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide.

What is the SMILES notation for N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

The canonical SMILES for N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide is C[C@@H]1C[C@@H](CO)N(C(=O)CCCCCCC(=O)[C@@H](CCCCNC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)NC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)C1.

What is the InChIKey of N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

The InChIKey is CMAOECDBBLFZKW-BGTUQAMJSA-N. The full InChI is InChI=1S/C41H77N3O17/c1-27-24-28(26-47)44(25-27)35(53)16-5-3-2-4-13-30(48)29(43-34(52)15-8-11-23-61-41(59)39(57)37(55)32(50)18-21-46)12-6-9-19-42-33(51)14-7-10-22-60-40(58)38(56)36(54)31(49)17-20-45/h27-29,31-32,36-41,45-47,49-50,54-59H,2-26H2,1H3,(H,42,51)(H,43,52)/t27-,28+,29-,31?,32?,36?,37?,38?,39?,40?,41?/m1/s1.

What are the key properties of N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide?

N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide has a molecular weight of 884.07 g/mol, XLogP of -2.16, 37 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-13-[(2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxo-5-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]tridecyl]-5-(1,2,3,4,6-pentahydroxyhexoxy)pentanamide is sourced from PubChem (CID 165007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).