N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide

C92H171N15O38 — CID 165078418

About N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide

N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide (PubChem CID 165078418) has the molecular formula C92H171N15O38 and a molecular weight of 2095.45 g/mol. Its IUPAC name is N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide.

Molecular Properties

• Compound Name: N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide
• PubChem CID: 165078418
• Molecular Formula: C92H171N15O38
• Molecular Weight: 2095.45 g/mol
• Exact Mass: 2094.19
• IUPAC Name: N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide
• SMILES: NN=C(/C=N/CCCCCC(=O)NC(COCCC(=O)NCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCCNC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NCCCNC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CCCCO
• InChI: InChI=1S/C92H171N15O38/c93-66(56-98-28-35-128-38-41-131-44-47-134-50-53-140-89-86(125)83(122)80(119)71(60-109)143-89)13-16-70(112)11-3-6-23-101-76(115)19-32-137-63-92(106-79(118)12-2-1-5-22-97-59-69(107-96)10-4-7-31-108,64-138-33-20-77(116)104-26-8-24-102-74(113)17-14-67(94)57-99-29-36-129-39-42-132-45-48-135-51-54-141-90-87(126)84(123)81(120)72(61-110)144-90)65-139-34-21-78(117)105-27-9-25-103-75(114)18-15-68(95)58-100-30-37-130-40-43-133-46-49-136-52-55-142-91-88(127)85(124)82(121)73(62-111)145-91/h56-59,71-73,80-91,98-100,108-111,119-127H,1-55,60-65,93-96H2,(H,101,115)(H,102,113)(H,103,114)(H,104,116)(H,105,117)(H,106,118)/b66-56-,67-57-,68-58-,97-59+,107-69?/t71?,72?,73?,80-,81-,82-,83+,84+,85+,86?,87?,88?,89+,90+,91+,92?/m1/s1
• InChIKey: GTEOKRMNAKTFAB-DFSIFLLCSA-N
• XLogP: -8.62
• TPSA: 785.69 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 47
• Rotatable Bonds: 94
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.45
LogP ≤ 5	-8.62
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide?

The IUPAC name of N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide (CID 165078418) is N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide.

What is the SMILES notation for N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide?

The canonical SMILES for N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide is NN=C(/C=N/CCCCCC(=O)NC(COCCC(=O)NCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCCNC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NCCCNC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CCCCO.

What is the InChIKey of N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide?

The InChIKey is GTEOKRMNAKTFAB-DFSIFLLCSA-N. The full InChI is InChI=1S/C92H171N15O38/c93-66(56-98-28-35-128-38-41-131-44-47-134-50-53-140-89-86(125)83(122)80(119)71(60-109)143-89)13-16-70(112)11-3-6-23-101-76(115)19-32-137-63-92(106-79(118)12-2-1-5-22-97-59-69(107-96)10-4-7-31-108,64-138-33-20-77(116)104-26-8-24-102-74(113)17-14-67(94)57-99-29-36-129-39-42-132-45-48-135-51-54-141-90-87(126)84(123)81(120)72(61-110)144-90)65-139-34-21-78(117)105-27-9-25-103-75(114)18-15-68(95)58-100-30-37-130-40-43-133-46-49-136-52-55-142-91-88(127)85(124)82(121)73(62-111)145-91/h56-59,71-73,80-91,98-100,108-111,119-127H,1-55,60-65,93-96H2,(H,101,115)(H,102,113)(H,103,114)(H,104,116)(H,105,117)(H,106,118)/b66-56-,67-57-,68-58-,97-59+,107-69?/t71?,72?,73?,80-,81-,82-,83+,84+,85+,86?,87?,88?,89+,90+,91+,92?/m1/s1.

What are the key properties of N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide?

N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide has a molecular weight of 2095.45 g/mol, XLogP of -8.62, 94 rotatable bonds, 26 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[(Z)-8-amino-5-oxo-9-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]non-8-enyl]amino]-3-oxopropoxy]-3-[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[[(Z)-4-amino-5-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoyl]amino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]-6-[(2-hydrazinylidene-6-hydroxyhexylidene)amino]hexanamide is sourced from PubChem (CID 165078418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).