N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide

C60H110N4O23 — CID 118053742

About N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide

N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide (PubChem CID 118053742) has the molecular formula C60H110N4O23 and a molecular weight of 1255.54 g/mol. Its IUPAC name is N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide
• PubChem CID: 118053742
• Molecular Formula: C60H110N4O23
• Molecular Weight: 1255.54 g/mol
• Exact Mass: 1254.76
• IUPAC Name: N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide
• SMILES: CC(C)C(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C60H110N4O23/c1-39(2)43(68)19-18-20-50(72)64-60(36-79-30-21-47(69)61-24-12-6-9-15-27-82-57-40(3)51(73)54(76)44(33-65)85-57,37-80-31-22-48(70)62-25-13-7-10-16-28-83-58-41(4)52(74)55(77)45(34-66)86-58)38-81-32-23-49(71)63-26-14-8-11-17-29-84-59-42(5)53(75)56(78)46(35-67)87-59/h39-42,44-46,51-59,65-67,73-78H,6-38H2,1-5H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t40?,41?,42?,44?,45?,46?,51-,52-,53-,54+,55+,56+,57-,58-,59-,60?/m1/s1
• InChIKey: OOQXYSXDQMZLPZ-NXQQJRPDSA-N
• XLogP: -0.24
• TPSA: 398.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.54
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

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-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide?

The IUPAC name of N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide (CID 118053742) is N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide.

What is the SMILES notation for N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide?

The canonical SMILES for N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide is CC(C)C(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide?

The InChIKey is OOQXYSXDQMZLPZ-NXQQJRPDSA-N. The full InChI is InChI=1S/C60H110N4O23/c1-39(2)43(68)19-18-20-50(72)64-60(36-79-30-21-47(69)61-24-12-6-9-15-27-82-57-40(3)51(73)54(76)44(33-65)85-57,37-80-31-22-48(70)62-25-13-7-10-16-28-83-58-41(4)52(74)55(77)45(34-66)86-58)38-81-32-23-49(71)63-26-14-8-11-17-29-84-59-42(5)53(75)56(78)46(35-67)87-59/h39-42,44-46,51-59,65-67,73-78H,6-38H2,1-5H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)/t40?,41?,42?,44?,45?,46?,51-,52-,53-,54+,55+,56+,57-,58-,59-,60?/m1/s1.

What are the key properties of N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide?

N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide has a molecular weight of 1255.54 g/mol, XLogP of -0.24, 48 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-methyl-5-oxoheptanamide is sourced from PubChem (CID 118053742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).