N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane

C65H122N8O24 — CID 158394132

About N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane

N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane (PubChem CID 158394132) has the molecular formula C65H122N8O24 and a molecular weight of 1399.72 g/mol. Its IUPAC name is N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane.

Molecular Properties

• Compound Name: N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane
• PubChem CID: 158394132
• Molecular Formula: C65H122N8O24
• Molecular Weight: 1399.72 g/mol
• Exact Mass: 1398.86
• IUPAC Name: N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane
• SMILES: CC.CC(C)(C)C.COCCCNC(=O)CCCC(=O)NC(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C58H104N8O24.C5H12.C2H6/c1-35-49(78)52(81)38(32-67)88-55(35)85-29-15-45(74)62-24-6-21-59-42(71)12-18-58(66-48(77)11-5-10-41(70)65-27-9-28-84-4,19-13-43(72)60-22-7-25-63-46(75)16-30-86-56-36(2)50(79)53(82)39(33-68)89-56)20-14-44(73)61-23-8-26-64-47(76)17-31-87-57-37(3)51(80)54(83)40(34-69)90-57;1-5(2,3)4;1-2/h35-40,49-57,67-69,78-83H,5-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,70)(H,66,77);1-4H3;1-2H3/t35?,36?,37?,38?,39?,40?,49-,50-,51-,52+,53+,54+,55-,56-,57-,58?;;/m1../s1
• InChIKey: GXIHMZYAVPWBFF-DTHYFZAKSA-N
• XLogP: -2.10
• TPSA: 479.48 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.72
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

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[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane?

The IUPAC name of N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane (CID 158394132) is N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane.

What is the SMILES notation for N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane?

The canonical SMILES for N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane is CC.CC(C)(C)C.COCCCNC(=O)CCCC(=O)NC(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane?

The InChIKey is GXIHMZYAVPWBFF-DTHYFZAKSA-N. The full InChI is InChI=1S/C58H104N8O24.C5H12.C2H6/c1-35-49(78)52(81)38(32-67)88-55(35)85-29-15-45(74)62-24-6-21-59-42(71)12-18-58(66-48(77)11-5-10-41(70)65-27-9-28-84-4,19-13-43(72)60-22-7-25-63-46(75)16-30-86-56-36(2)50(79)53(82)39(33-68)89-56)20-14-44(73)61-23-8-26-64-47(76)17-31-87-57-37(3)51(80)54(83)40(34-69)90-57;1-5(2,3)4;1-2/h35-40,49-57,67-69,78-83H,5-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76)(H,65,70)(H,66,77);1-4H3;1-2H3/t35?,36?,37?,38?,39?,40?,49-,50-,51-,52+,53+,54+,55-,56-,57-,58?;;/m1../s1.

What are the key properties of N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane?

N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane has a molecular weight of 1399.72 g/mol, XLogP of -2.10, 45 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propyl]-4-[3-[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropanoylamino]propylamino]-3-oxopropyl]-4-[[5-(3-methoxypropylamino)-5-oxopentanoyl]amino]heptanediamide;2,2-dimethylpropane;ethane is sourced from PubChem (CID 158394132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).