heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate

C100H194N4O10 — CID 174307014

About heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate

heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate (PubChem CID 174307014) has the molecular formula C100H194N4O10 and a molecular weight of 1612.67 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
• PubChem CID: 174307014
• Molecular Formula: C100H194N4O10
• Molecular Weight: 1612.67 g/mol
• Exact Mass: 1611.48
• IUPAC Name: heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate
• SMILES: CCCCCCCCCC[C@@H](CC)OC(=O)CCCCCN(CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CCC(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(C)(C)C(=O)O[C@H](CC)CCCCCCCCCC
• InChI: InChI=1S/C100H194N4O10/c1-13-21-27-33-39-41-48-55-69-89(19-7)111-95(107)76-62-54-67-85-103(84-66-53-51-63-79-99(9,10)98(110)114-92(73-59-46-37-31-25-17-5)74-60-47-38-32-26-18-6)87-81-101-93(105)77-78-94(106)102-82-88-104(86-68-64-80-100(11,12)97(109)113-90(20-8)70-56-49-42-40-34-28-22-14-2)83-65-52-43-50-61-75-96(108)112-91(71-57-44-35-29-23-15-3)72-58-45-36-30-24-16-4/h89-92H,13-88H2,1-12H3,(H,101,105)(H,102,106)/t89-,90-/m1/s1
• InChIKey: ZPRUGDVOBVHBGV-GFZGWSGVSA-N
• XLogP: 28.21
• TPSA: 169.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 89
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.67
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate?

The IUPAC name of heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate (CID 174307014) is heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate.

What is the SMILES notation for heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate?

The canonical SMILES for heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate is CCCCCCCCCC[C@@H](CC)OC(=O)CCCCCN(CCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)CCNC(=O)CCC(=O)NCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCC(C)(C)C(=O)O[C@H](CC)CCCCCCCCCC.

What is the InChIKey of heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate?

The InChIKey is ZPRUGDVOBVHBGV-GFZGWSGVSA-N. The full InChI is InChI=1S/C100H194N4O10/c1-13-21-27-33-39-41-48-55-69-89(19-7)111-95(107)76-62-54-67-85-103(84-66-53-51-63-79-99(9,10)98(110)114-92(73-59-46-37-31-25-17-5)74-60-47-38-32-26-18-6)87-81-101-93(105)77-78-94(106)102-82-88-104(86-68-64-80-100(11,12)97(109)113-90(20-8)70-56-49-42-40-34-28-22-14-2)83-65-52-43-50-61-75-96(108)112-91(71-57-44-35-29-23-15-3)72-58-45-36-30-24-16-4/h89-92H,13-88H2,1-12H3,(H,101,105)(H,102,106)/t89-,90-/m1/s1.

What are the key properties of heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate?

heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate has a molecular weight of 1612.67 g/mol, XLogP of 28.21, 89 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[2-[[4-[2-[[5,5-dimethyl-6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]-(8-heptadecan-9-yloxy-8-oxooctyl)amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[6-oxo-6-[(3R)-tridecan-3-yl]oxyhexyl]amino]-2,2-dimethyloctanoate is sourced from PubChem (CID 174307014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).