tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C48H90N4O9 — CID 54560969

About tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 54560969) has the molecular formula C48H90N4O9 and a molecular weight of 867.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54560969
• Molecular Formula: C48H90N4O9
• Molecular Weight: 867.27 g/mol
• Exact Mass: 866.67
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H90N4O9/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-41(55)52(35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-42(44(57)43(56)39(37-53)60-46)51-40(54)36-49-45(58)38(3)50-47(59)61-48(4,5)6/h21-22,38-39,42-44,46,53,56-57H,7-20,23-37H2,1-6H3,(H,49,58)(H,50,59)(H,51,54)/t38-,39+,42+,43+,44+,46+/m0/s1
• InChIKey: ZQNCIWGBDQALDJ-FAXAZUFNSA-N
• XLogP: 8.51
• TPSA: 186.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.27
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 54560969) is tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZQNCIWGBDQALDJ-FAXAZUFNSA-N. The full InChI is InChI=1S/C48H90N4O9/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-41(55)52(35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-42(44(57)43(56)39(37-53)60-46)51-40(54)36-49-45(58)38(3)50-47(59)61-48(4,5)6/h21-22,38-39,42-44,46,53,56-57H,7-20,23-37H2,1-6H3,(H,49,58)(H,50,59)(H,51,54)/t38-,39+,42+,43+,44+,46+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 867.27 g/mol, XLogP of 8.51, 35 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(tetradecyl)amino]oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54560969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).