N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide

C92H165N11O37 — CID 159810076

About N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide

N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide (PubChem CID 159810076) has the molecular formula C92H165N11O37 and a molecular weight of 2017.37 g/mol. Its IUPAC name is N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide
• PubChem CID: 159810076
• Molecular Formula: C92H165N11O37
• Molecular Weight: 2017.37 g/mol
• Exact Mass: 2016.14
• IUPAC Name: N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide
• SMILES: N/C(=C\NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)NC(=O)CCCCCn1ccnn1
• InChI: InChI=1S/C92H165N11O37/c93-67(58-96-29-37-123-40-43-126-46-49-129-52-55-135-89-86(120)83(117)80(114)75(61-104)138-89)18-21-70(107)12-4-1-6-14-73(110)24-34-132-64-92(101-79(113)17-8-3-11-32-103-33-28-100-102-103,65-133-35-25-74(111)15-7-2-5-13-71(108)22-19-68(94)59-97-30-38-124-41-44-127-47-50-130-53-56-136-90-87(121)84(118)81(115)76(62-105)139-90)66-134-36-26-78(112)99-27-10-9-16-72(109)23-20-69(95)60-98-31-39-125-42-45-128-48-51-131-54-57-137-91-88(122)85(119)82(116)77(63-106)140-91/h28,33,58-60,75-77,80-91,96-98,104-106,114-122H,1-27,29-32,34-57,61-66,93-95H2,(H,99,112)(H,101,113)/b67-58-,68-59-,69-60-/t75?,76?,77?,80-,81-,82-,83+,84+,85+,86?,87?,88?,89+,90+,91+,92?/m1/s1
• InChIKey: QWYUAOVJOBDRKI-ZEHWYLRWSA-N
• XLogP: -3.94
• TPSA: 697.31 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 46
• Rotatable Bonds: 93
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.37
LogP ≤ 5	-3.94
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide?

The IUPAC name of N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide (CID 159810076) is N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide.

What is the SMILES notation for N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide?

The canonical SMILES for N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide is N/C(=C\NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)CCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)NC(=O)CCCCCn1ccnn1.

What is the InChIKey of N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide?

The InChIKey is QWYUAOVJOBDRKI-ZEHWYLRWSA-N. The full InChI is InChI=1S/C92H165N11O37/c93-67(58-96-29-37-123-40-43-126-46-49-129-52-55-135-89-86(120)83(117)80(114)75(61-104)138-89)18-21-70(107)12-4-1-6-14-73(110)24-34-132-64-92(101-79(113)17-8-3-11-32-103-33-28-100-102-103,65-133-35-25-74(111)15-7-2-5-13-71(108)22-19-68(94)59-97-30-38-124-41-44-127-47-50-130-53-56-136-90-87(121)84(118)81(115)76(62-105)139-90)66-134-36-26-78(112)99-27-10-9-16-72(109)23-20-69(95)60-98-31-39-125-42-45-128-48-51-131-54-57-137-91-88(122)85(119)82(116)77(63-106)140-91/h28,33,58-60,75-77,80-91,96-98,104-106,114-122H,1-27,29-32,34-57,61-66,93-95H2,(H,99,112)(H,101,113)/b67-58-,68-59-,69-60-/t75?,76?,77?,80-,81-,82-,83+,84+,85+,86?,87?,88?,89+,90+,91+,92?/m1/s1.

What are the key properties of N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide?

N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide has a molecular weight of 2017.37 g/mol, XLogP of -3.94, 93 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]-2-[[(Z)-12-amino-3,9-dioxo-13-[2-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]tridec-12-enoxy]methyl]-3-[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]propan-2-yl]-6-(triazol-1-yl)hexanamide is sourced from PubChem (CID 159810076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).