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

C52H98N4O9 — CID 54399273

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

tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 54399273) has the molecular formula C52H98N4O9 and a molecular weight of 923.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 54399273
• Molecular Formula: C52H98N4O9
• Molecular Weight: 923.37 g/mol
• Exact Mass: 922.73
• IUPAC Name: tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C52H98N4O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-56(45(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)50-46(48(61)47(60)43(41-57)64-50)55-49(62)42(3)54-44(58)40-53-51(63)65-52(4,5)6/h22,24,42-43,46-48,50,57,60-61H,7-21,23,25-41H2,1-6H3,(H,53,63)(H,54,58)(H,55,62)/t42-,43+,46+,47+,48+,50+/m0/s1
• InChIKey: VMGAUVCHLBMLBS-VRGANJEWSA-N
• XLogP: 10.07
• TPSA: 186.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.37
LogP ≤ 5	10.07
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-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 54399273) is tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

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

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

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

The InChIKey is VMGAUVCHLBMLBS-VRGANJEWSA-N. The full InChI is InChI=1S/C52H98N4O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-56(45(59)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)50-46(48(61)47(60)43(41-57)64-50)55-49(62)42(3)54-44(58)40-53-51(63)65-52(4,5)6/h22,24,42-43,46-48,50,57,60-61H,7-21,23,25-41H2,1-6H3,(H,53,63)(H,54,58)(H,55,62)/t42-,43+,46+,47+,48+,50+/m0/s1.

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

tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 923.37 g/mol, XLogP of 10.07, 39 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2S)-1-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[octadec-9-enoyl(octadecyl)amino]oxan-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54399273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).