N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide

C50H89N7O20 — CID 170382950

About N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide (PubChem CID 170382950) has the molecular formula C50H89N7O20 and a molecular weight of 1108.29 g/mol. Its IUPAC name is N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide
• PubChem CID: 170382950
• Molecular Formula: C50H89N7O20
• Molecular Weight: 1108.29 g/mol
• Exact Mass: 1107.62
• IUPAC Name: N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide
• SMILES: CC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C50H89N7O20/c1-32(60)14-6-4-5-7-17-42(67)57-35(30-72-26-18-40(65)53-22-12-20-51-38(63)15-8-10-24-74-49-43(55-33(2)61)47(70)45(68)36(28-58)76-49)31-73-27-19-41(66)54-23-13-21-52-39(64)16-9-11-25-75-50-44(56-34(3)62)48(71)46(69)37(29-59)77-50/h35-37,43-50,58-59,68-71H,4-31H2,1-3H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,67)
• InChIKey: VJBJBWFSIJRMMG-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 397.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.29
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide?

The IUPAC name of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide (CID 170382950) is N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide.

What is the SMILES notation for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide?

The canonical SMILES for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide is CC(=O)CCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide?

The InChIKey is VJBJBWFSIJRMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H89N7O20/c1-32(60)14-6-4-5-7-17-42(67)57-35(30-72-26-18-40(65)53-22-12-20-51-38(63)15-8-10-24-74-49-43(55-33(2)61)47(70)45(68)36(28-58)76-49)31-73-27-19-41(66)54-23-13-21-52-39(64)16-9-11-25-75-50-44(56-34(3)62)48(71)46(69)37(29-59)77-50/h35-37,43-50,58-59,68-71H,4-31H2,1-3H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,67).

What are the key properties of N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide?

N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide has a molecular weight of 1108.29 g/mol, XLogP of -3.28, 42 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[3-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]propan-2-yl]-8-oxononanamide is sourced from PubChem (CID 170382950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).