benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C43H74N4O9 — CID 54507249

About benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 54507249) has the molecular formula C43H74N4O9 and a molecular weight of 791.08 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54507249
• Molecular Formula: C43H74N4O9
• Molecular Weight: 791.08 g/mol
• Exact Mass: 790.55
• IUPAC Name: benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C43H74N4O9/c1-4-6-8-10-12-14-16-18-20-25-29-47(37(50)28-24-19-17-15-13-11-9-7-5-2)42-38(40(52)39(51)35(31-48)56-42)46-36(49)30-44-41(53)33(3)45-43(54)55-32-34-26-22-21-23-27-34/h21-23,26-27,33,35,38-40,42,48,51-52H,4-20,24-25,28-32H2,1-3H3,(H,44,53)(H,45,54)(H,46,49)/t33-,35+,38+,39+,40+,42+/m0/s1
• InChIKey: YGOVZINXSMRAFR-ATEGGAFOSA-N
• XLogP: 6.01
• TPSA: 186.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.08
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 54507249) is benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YGOVZINXSMRAFR-ATEGGAFOSA-N. The full InChI is InChI=1S/C43H74N4O9/c1-4-6-8-10-12-14-16-18-20-25-29-47(37(50)28-24-19-17-15-13-11-9-7-5-2)42-38(40(52)39(51)35(31-48)56-42)46-36(49)30-44-41(53)33(3)45-43(54)55-32-34-26-22-21-23-27-34/h21-23,26-27,33,35,38-40,42,48,51-52H,4-20,24-25,28-32H2,1-3H3,(H,44,53)(H,45,54)(H,46,49)/t33-,35+,38+,39+,40+,42+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 791.08 g/mol, XLogP of 6.01, 30 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(dodecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54507249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).