N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane

C67H126N4O21 — CID 162127781

About N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane

N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane (PubChem CID 162127781) has the molecular formula C67H126N4O21 and a molecular weight of 1323.75 g/mol. Its IUPAC name is N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane.

Molecular Properties

• Compound Name: N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane
• PubChem CID: 162127781
• Molecular Formula: C67H126N4O21
• Molecular Weight: 1323.75 g/mol
• Exact Mass: 1322.89
• IUPAC Name: N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane
• SMILES: CC(C)(C)C.COCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C62H114N4O21.C5H12/c1-42-53(75)56(78)46(39-67)85-59(42)82-36-19-10-5-6-14-23-45(70)26-29-62(66-52(74)25-22-24-49(71)63-32-15-7-11-18-35-81-4,30-27-50(72)64-33-16-8-12-20-37-83-60-43(2)54(76)57(79)47(40-68)86-60)31-28-51(73)65-34-17-9-13-21-38-84-61-44(3)55(77)58(80)48(41-69)87-61;1-5(2,3)4/h42-44,46-48,53-61,67-69,75-80H,5-41H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74);1-4H3/t42?,43?,44?,46?,47?,48?,53-,54-,55-,56+,57+,58+,59-,60-,61-,62?;/m1./s1
• InChIKey: ZIGPVMGWZNGNDB-XYLXLRQZSA-N
• XLogP: 4.27
• TPSA: 380.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane?

The IUPAC name of N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane (CID 162127781) is N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane.

What is the SMILES notation for N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane?

The canonical SMILES for N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane is CC(C)(C)C.COCCCCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane?

The InChIKey is ZIGPVMGWZNGNDB-XYLXLRQZSA-N. The full InChI is InChI=1S/C62H114N4O21.C5H12/c1-42-53(75)56(78)46(39-67)85-59(42)82-36-19-10-5-6-14-23-45(70)26-29-62(66-52(74)25-22-24-49(71)63-32-15-7-11-18-35-81-4,30-27-50(72)64-33-16-8-12-20-37-83-60-43(2)54(76)57(79)47(40-68)86-60)31-28-51(73)65-34-17-9-13-21-38-84-61-44(3)55(77)58(80)48(41-69)87-61;1-5(2,3)4/h42-44,46-48,53-61,67-69,75-80H,5-41H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74);1-4H3/t42?,43?,44?,46?,47?,48?,53-,54-,55-,56+,57+,58+,59-,60-,61-,62?;/m1./s1.

What are the key properties of N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane?

N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane has a molecular weight of 1323.75 g/mol, XLogP of 4.27, 49 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexyl]-4-[10-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-oxodecyl]-4-[[5-(6-methoxyhexylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane is sourced from PubChem (CID 162127781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).