N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide

C184H320N20O74 — CID 159632310

About N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide

N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide (PubChem CID 159632310) has the molecular formula C184H320N20O74 and a molecular weight of 3996.65 g/mol. Its IUPAC name is N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide
• PubChem CID: 159632310
• Molecular Formula: C184H320N20O74
• Molecular Weight: 3996.65 g/mol
• Exact Mass: 3994.19
• IUPAC Name: N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide
• SMILES: [C-]#[N+]C(C)(CCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CC(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C(O)[C@H]1NC(C)=O)C(C)C.[C-]#[N+]C(C)(CCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CC(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)C
• InChI: InChI=1S/2C92H160N10O37/c2*1-62(2)91(6,93-7)27-23-66(109)20-17-37-125-46-49-131-56-67(110)21-18-38-126-47-50-132-57-68(111)22-19-39-127-48-51-133-58-69(112)52-92(28-24-73(113)97-34-43-128-59-76(116)94-31-11-8-14-40-134-88-79(100-63(3)106)85(122)82(119)70(53-103)137-88,29-25-74(114)98-35-44-129-60-77(117)95-32-12-9-15-41-135-89-80(101-64(4)107)86(123)83(120)71(54-104)138-89)30-26-75(115)99-36-45-130-61-78(118)96-33-13-10-16-42-136-90-81(102-65(5)108)87(124)84(121)72(55-105)139-90/h2*62,70-72,79-90,103-105,119-124H,8-61H2,1-6H3,(H,94,116)(H,95,117)(H,96,118)(H,97,113)(H,98,114)(H,99,115)(H,100,106)(H,101,107)(H,102,108)/t70-,71-,72-,79-,80-,81-,82+,83+,84+,85-,86-,87?,88-,89-,90-,91?;70-,71-,72-,79-,80-,81-,82+,83+,84+,85-,86-,87-,88-,89-,90-,91?/m11/s1
• InChIKey: MPGYQSJFYSFBIF-SRJBUNCXSA-N
• XLogP: -6.65
• TPSA: 1310.12 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 74
• Rotatable Bonds: 168
• Heavy Atoms: 278
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3996.65
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	74

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide?

The IUPAC name of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide (CID 159632310) is N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide?

The canonical SMILES for N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide is [C-]#[N+]C(C)(CCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CC(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C(O)[C@H]1NC(C)=O)C(C)C.[C-]#[N+]C(C)(CCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CCCOCCOCC(=O)CC(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)CCC(=O)NCCOCC(=O)NCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(C)C.

What is the InChIKey of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide?

The InChIKey is MPGYQSJFYSFBIF-SRJBUNCXSA-N. The full InChI is InChI=1S/2C92H160N10O37/c2*1-62(2)91(6,93-7)27-23-66(109)20-17-37-125-46-49-131-56-67(110)21-18-38-126-47-50-132-57-68(111)22-19-39-127-48-51-133-58-69(112)52-92(28-24-73(113)97-34-43-128-59-76(116)94-31-11-8-14-40-134-88-79(100-63(3)106)85(122)82(119)70(53-103)137-88,29-25-74(114)98-35-44-129-60-77(117)95-32-12-9-15-41-135-89-80(101-64(4)107)86(123)83(120)71(54-104)138-89)30-26-75(115)99-36-45-130-61-78(118)96-33-13-10-16-42-136-90-81(102-65(5)108)87(124)84(121)72(55-105)139-90/h2*62,70-72,79-90,103-105,119-124H,8-61H2,1-6H3,(H,94,116)(H,95,117)(H,96,118)(H,97,113)(H,98,114)(H,99,115)(H,100,106)(H,101,107)(H,102,108)/t70-,71-,72-,79-,80-,81-,82+,83+,84+,85-,86-,87?,88-,89-,90-,91?;70-,71-,72-,79-,80-,81-,82+,83+,84+,85-,86-,87-,88-,89-,90-,91?/m11/s1.

What are the key properties of N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide?

N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide has a molecular weight of 3996.65 g/mol, XLogP of -6.65, 168 rotatable bonds, 36 hydrogen bond donors, and 74 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethyl]-4-[3-[2-[2-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylamino]-2-oxoethoxy]ethylamino]-3-oxopropyl]-4-[3-[2-[5-[2-[5-[2-(7-isocyano-7,8-dimethyl-4-oxononoxy)ethoxy]-4-oxopentoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-oxopropyl]heptanediamide is sourced from PubChem (CID 159632310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).