butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate

C62H122N2O11 — CID 130468249

About butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate

butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate (PubChem CID 130468249) has the molecular formula C62H122N2O11 and a molecular weight of 1071.66 g/mol. Its IUPAC name is butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate.

Molecular Properties

• Compound Name: butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate
• PubChem CID: 130468249
• Molecular Formula: C62H122N2O11
• Molecular Weight: 1071.66 g/mol
• Exact Mass: 1070.90
• IUPAC Name: butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate
• SMILES: CCCCCCCCCCCCCC[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CO[C@H]1OC(COCCCC)[C@H](OCCCC)[C@H](OCCCC)C1OCCCC)NC(=O)CCCCCCCCNC(=O)OCCCC
• InChI: InChI=1S/C62H122N2O11/c1-9-17-25-26-27-28-29-30-31-32-35-38-41-54(68-45-19-11-3)57(69-46-20-12-4)53(64-56(65)42-39-36-33-34-37-40-43-63-62(66)73-50-24-16-8)51-74-61-60(72-49-23-15-7)59(71-48-22-14-6)58(70-47-21-13-5)55(75-61)52-67-44-18-10-2/h53-55,57-61H,9-52H2,1-8H3,(H,63,66)(H,64,65)/t53-,54+,55?,57-,58-,59-,60?,61-/m0/s1
• InChIKey: CHOGABACFPSTDF-JKZMKHBZSA-N
• XLogP: 15.30
• TPSA: 141.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 56
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.66
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate?

The IUPAC name of butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate (CID 130468249) is butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate.

What is the SMILES notation for butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate?

The canonical SMILES for butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate is CCCCCCCCCCCCCC[C@@H](OCCCC)[C@@H](OCCCC)[C@H](CO[C@H]1OC(COCCCC)[C@H](OCCCC)[C@H](OCCCC)C1OCCCC)NC(=O)CCCCCCCCNC(=O)OCCCC.

What is the InChIKey of butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate?

The InChIKey is CHOGABACFPSTDF-JKZMKHBZSA-N. The full InChI is InChI=1S/C62H122N2O11/c1-9-17-25-26-27-28-29-30-31-32-35-38-41-54(68-45-19-11-3)57(69-46-20-12-4)53(64-56(65)42-39-36-33-34-37-40-43-63-62(66)73-50-24-16-8)51-74-61-60(72-49-23-15-7)59(71-48-22-14-6)58(70-47-21-13-5)55(75-61)52-67-44-18-10-2/h53-55,57-61H,9-52H2,1-8H3,(H,63,66)(H,64,65)/t53-,54+,55?,57-,58-,59-,60?,61-/m0/s1.

What are the key properties of butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate?

butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate has a molecular weight of 1071.66 g/mol, XLogP of 15.30, 56 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[9-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-9-oxononyl]carbamate is sourced from PubChem (CID 130468249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).