N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane

C109H210N14O25 — CID 165021613

About N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane

N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane (PubChem CID 165021613) has the molecular formula C109H210N14O25 and a molecular weight of 2116.95 g/mol. Its IUPAC name is N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane.

Molecular Properties

• Compound Name: N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane
• PubChem CID: 165021613
• Molecular Formula: C109H210N14O25
• Molecular Weight: 2116.95 g/mol
• Exact Mass: 2115.56
• IUPAC Name: N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane
• SMILES: CCC(C)C.CCC1O[C@H](OCCOCCOCCOCCN/C=C(\N)CCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]2OC(CC)[C@@H](C)C(C)[C@H]2C)(COCCC(=O)NCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]2OC(CC)[C@@H](C)C(C)[C@H]2C)NC(=O)CCCCCn2ccnn2)[C@H](C)C(C)[C@@H]1C.N.N.N
• InChI: InChI=1S/C104H189N11O25.C5H12.3H3N/c1-13-96-82(7)79(4)85(10)101(138-96)135-70-67-129-64-61-126-58-55-123-52-44-108-73-88(105)33-36-91(116)27-19-16-21-29-94(119)39-49-132-76-104(113-100(122)32-23-18-26-47-115-48-43-112-114-115,77-133-50-40-95(120)30-22-17-20-28-92(117)37-34-89(106)74-109-45-53-124-56-59-127-62-65-130-68-71-136-102-86(11)80(5)83(8)97(14-2)139-102)78-134-51-41-99(121)111-42-25-24-31-93(118)38-35-90(107)75-110-46-54-125-57-60-128-63-66-131-69-72-137-103-87(12)81(6)84(9)98(15-3)140-103;1-4-5(2)3;;;/h43,48,73-75,79-87,96-98,101-103,108-110H,13-42,44-47,49-72,76-78,105-107H2,1-12H3,(H,111,121)(H,113,122);5H,4H2,1-3H3;3*1H3/b88-73-,89-74-,90-75-;;;;/t79?,80?,81?,82-,83-,84-,85+,86+,87+,96?,97?,98?,101-,102-,103-,104?;;;;/m0..../s1
• InChIKey: BXPIVOWVEXNZRY-LRXPICDTSA-N
• XLogP: 14.32
• TPSA: 559.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 94
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.95
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

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-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane?

The IUPAC name of N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane (CID 165021613) is N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane.

What is the SMILES notation for N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane?

The canonical SMILES for N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane is CCC(C)C.CCC1O[C@H](OCCOCCOCCOCCN/C=C(\N)CCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]2OC(CC)[C@@H](C)C(C)[C@H]2C)(COCCC(=O)NCCCCC(=O)CC/C(N)=C/NCCOCCOCCOCCO[C@H]2OC(CC)[C@@H](C)C(C)[C@H]2C)NC(=O)CCCCCn2ccnn2)[C@H](C)C(C)[C@@H]1C.N.N.N.

What is the InChIKey of N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane?

The InChIKey is BXPIVOWVEXNZRY-LRXPICDTSA-N. The full InChI is InChI=1S/C104H189N11O25.C5H12.3H3N/c1-13-96-82(7)79(4)85(10)101(138-96)135-70-67-129-64-61-126-58-55-123-52-44-108-73-88(105)33-36-91(116)27-19-16-21-29-94(119)39-49-132-76-104(113-100(122)32-23-18-26-47-115-48-43-112-114-115,77-133-50-40-95(120)30-22-17-20-28-92(117)37-34-89(106)74-109-45-53-124-56-59-127-62-65-130-68-71-136-102-86(11)80(5)83(8)97(14-2)139-102)78-134-51-41-99(121)111-42-25-24-31-93(118)38-35-90(107)75-110-46-54-125-57-60-128-63-66-131-69-72-137-103-87(12)81(6)84(9)98(15-3)140-103;1-4-5(2)3;;;/h43,48,73-75,79-87,96-98,101-103,108-110H,13-42,44-47,49-72,76-78,105-107H2,1-12H3,(H,111,121)(H,113,122);5H,4H2,1-3H3;3*1H3/b88-73-,89-74-,90-75-;;;;/t79?,80?,81?,82-,83-,84-,85+,86+,87+,96?,97?,98?,101-,102-,103-,104?;;;;/m0..../s1.

What are the key properties of N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane?

N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane has a molecular weight of 2116.95 g/mol, XLogP of 14.32, 94 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]-2-[[(Z)-12-amino-13-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3,9-dioxotridec-12-enoxy]methyl]-3-[3-[[(Z)-8-amino-9-[2-[2-[2-[2-[(2S,3R,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-5-oxonon-8-enyl]amino]-3-oxopropoxy]propan-2-yl]-6-(triazol-1-yl)hexanamide;azane;2-methylbutane is sourced from PubChem (CID 165021613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).