(2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide

C39H75N5O8 — CID 54084358

About (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide

(2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide (PubChem CID 54084358) has the molecular formula C39H75N5O8 and a molecular weight of 742.06 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide
• PubChem CID: 54084358
• Molecular Formula: C39H75N5O8
• Molecular Weight: 742.06 g/mol
• Exact Mass: 741.56
• IUPAC Name: (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide
• SMILES: CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C39H75N5O8/c1-3-5-7-9-11-13-14-15-17-19-21-23-27-44(36(49)24-22-20-18-16-12-10-8-6-4-2)39(28-32(46)37(50)33(30-45)52-39)43-35(48)29-42-38(51)31(40)25-26-34(41)47/h31-33,37,45-46,50H,3-30,40H2,1-2H3,(H2,41,47)(H,42,51)(H,43,48)/t31-,32+,33+,37-,39-/m0/s1
• InChIKey: MPJAZOUSJSTCEL-UALUINNESA-N
• XLogP: 4.42
• TPSA: 217.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide (CID 54084358) is (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide is CCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@]1(NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C[C@@H](O)[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide?

The InChIKey is MPJAZOUSJSTCEL-UALUINNESA-N. The full InChI is InChI=1S/C39H75N5O8/c1-3-5-7-9-11-13-14-15-17-19-21-23-27-44(36(49)24-22-20-18-16-12-10-8-6-4-2)39(28-32(46)37(50)33(30-45)52-39)43-35(48)29-42-38(51)31(40)25-26-34(41)47/h31-33,37,45-46,50H,3-30,40H2,1-2H3,(H2,41,47)(H,42,51)(H,43,48)/t31-,32+,33+,37-,39-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide?

(2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide has a molecular weight of 742.06 g/mol, XLogP of 4.42, 32 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[(2S,4R,5S,6R)-2-[dodecanoyl(tetradecyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]pentanediamide is sourced from PubChem (CID 54084358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).