(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide

C67H127N7O4 — CID 176754738

About (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide

(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide (PubChem CID 176754738) has the molecular formula C67H127N7O4 and a molecular weight of 1094.80 g/mol. Its IUPAC name is (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
• PubChem CID: 176754738
• Molecular Formula: C67H127N7O4
• Molecular Weight: 1094.80 g/mol
• Exact Mass: 1093.99
• IUPAC Name: (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(CCN1CCCCCC1)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCN1CCCCCC1)C(=O)CCCCCCC/C=C\CCCCCCCC)C(C)C
• InChI: InChI=1S/C67H127N7O4/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-46-62(75)73(58-56-71-50-42-36-37-43-51-71)64(60(3)4)66(77)68-48-54-70(7)55-49-69-67(78)65(61(5)6)74(59-57-72-52-44-38-39-45-53-72)63(76)47-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,60-61,64-65H,8-21,26-59H2,1-7H3,(H,68,77)(H,69,78)/b24-22-,25-23-
• InChIKey: IEOZPLFXLFCHAT-HKOLQMFGSA-N
• XLogP: 14.68
• TPSA: 108.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.80
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide (CID 176754738) is (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCN1CCCCCC1)C(C(=O)NCCN(C)CCNC(=O)C(C(C)C)N(CCN1CCCCCC1)C(=O)CCCCCCC/C=C\CCCCCCCC)C(C)C.

What is the InChIKey of (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide?

The InChIKey is IEOZPLFXLFCHAT-HKOLQMFGSA-N. The full InChI is InChI=1S/C67H127N7O4/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-46-62(75)73(58-56-71-50-42-36-37-43-51-71)64(60(3)4)66(77)68-48-54-70(7)55-49-69-67(78)65(61(5)6)74(59-57-72-52-44-38-39-45-53-72)63(76)47-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h22-25,60-61,64-65H,8-21,26-59H2,1-7H3,(H,68,77)(H,69,78)/b24-22-,25-23-.

What are the key properties of (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide?

(Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide has a molecular weight of 1094.80 g/mol, XLogP of 14.68, 48 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-(azepan-1-yl)ethyl]-N-[1-[2-[2-[[2-[2-(azepan-1-yl)ethyl-[(Z)-octadec-9-enoyl]amino]-3-methylbutanoyl]amino]ethyl-methylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]octadec-9-enamide is sourced from PubChem (CID 176754738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).