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

C45H78N4O9 — CID 54278421

About benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 54278421) has the molecular formula C45H78N4O9 and a molecular weight of 819.14 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54278421
• Molecular Formula: C45H78N4O9
• Molecular Weight: 819.14 g/mol
• Exact Mass: 818.58
• IUPAC Name: benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCCCCCCCN(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/C45H78N4O9/c1-4-6-8-10-12-14-15-16-18-20-22-27-31-49(39(52)30-26-21-19-17-13-11-9-7-5-2)44-40(42(54)41(53)37(33-50)58-44)48-38(51)32-46-43(55)35(3)47-45(56)57-34-36-28-24-23-25-29-36/h23-25,28-29,35,37,40-42,44,50,53-54H,4-22,26-27,30-34H2,1-3H3,(H,46,55)(H,47,56)(H,48,51)/t35-,37+,40+,41+,42+,44+/m0/s1
• InChIKey: RPBGYMMVIVFZKH-KTSYMFAKSA-N
• XLogP: 6.79
• TPSA: 186.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.14
LogP ≤ 5	6.79
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(tetradecyl)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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 54278421) is benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)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(tetradecyl)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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCCCCCCCCN(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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is RPBGYMMVIVFZKH-KTSYMFAKSA-N. The full InChI is InChI=1S/C45H78N4O9/c1-4-6-8-10-12-14-15-16-18-20-22-27-31-49(39(52)30-26-21-19-17-13-11-9-7-5-2)44-40(42(54)41(53)37(33-50)58-44)48-38(51)32-46-43(55)35(3)47-45(56)57-34-36-28-24-23-25-29-36/h23-25,28-29,35,37,40-42,44,50,53-54H,4-22,26-27,30-34H2,1-3H3,(H,46,55)(H,47,56)(H,48,51)/t35-,37+,40+,41+,42+,44+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6R)-2-[dodecanoyl(tetradecyl)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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 819.14 g/mol, XLogP of 6.79, 32 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(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54278421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).