2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate

C36H70N5O13P — CID 22819748

About 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate

2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate (PubChem CID 22819748) has the molecular formula C36H70N5O13P and a molecular weight of 811.95 g/mol. Its IUPAC name is 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate
• PubChem CID: 22819748
• Molecular Formula: C36H70N5O13P
• Molecular Weight: 811.95 g/mol
• Exact Mass: 811.47
• IUPAC Name: 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCOP(=O)(O)OCCNC(=O)CC[C@H](C(N)=O)N(CC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(=O)C(N)CC
• InChI: InChI=1S/C36H70N5O13P/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-51-55(49,50)52-22-20-39-30(44)19-18-28(34(38)46)41(35(47)27(37)6-2)23-25(3)53-33-31(40-26(4)43)36(48)54-29(24-42)32(33)45/h25,27-29,31-33,36,42,45,48H,5-24,37H2,1-4H3,(H2,38,46)(H,39,44)(H,40,43)(H,49,50)/t25?,27?,28-,29-,31-,32-,33-,36+/m1/s1
• InChIKey: CYDRZAOKFPQUHP-MQVZZWPWSA-N
• XLogP: 1.49
• TPSA: 282.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.95
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate?

The IUPAC name of 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate (CID 22819748) is 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate.

What is the SMILES notation for 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate?

The canonical SMILES for 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate is CCCCCCCCCCCCCCOP(=O)(O)OCCNC(=O)CC[C@H](C(N)=O)N(CC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(=O)C(N)CC.

What is the InChIKey of 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate?

The InChIKey is CYDRZAOKFPQUHP-MQVZZWPWSA-N. The full InChI is InChI=1S/C36H70N5O13P/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-51-55(49,50)52-22-20-39-30(44)19-18-28(34(38)46)41(35(47)27(37)6-2)23-25(3)53-33-31(40-26(4)43)36(48)54-29(24-42)32(33)45/h25,27-29,31-33,36,42,45,48H,5-24,37H2,1-4H3,(H2,38,46)(H,39,44)(H,40,43)(H,49,50)/t25?,27?,28-,29-,31-,32-,33-,36+/m1/s1.

What are the key properties of 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate?

2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate has a molecular weight of 811.95 g/mol, XLogP of 1.49, 31 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl-(2-aminobutanoyl)amino]-5-amino-5-oxopentanoyl]amino]ethyl tetradecyl hydrogen phosphate is sourced from PubChem (CID 22819748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).