(3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C48H90N4O9 — CID 70295035

About (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 70295035) has the molecular formula C48H90N4O9 and a molecular weight of 867.27 g/mol. Its IUPAC name is (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 70295035
• Molecular Formula: C48H90N4O9
• Molecular Weight: 867.27 g/mol
• Exact Mass: 866.67
• IUPAC Name: (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@]1(NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C48H90N4O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(44(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48(37-41(54)46(59)42(39-53)61-48)51-43(55)38-50-47(60)40(49)36-45(57)58/h18,20,40-42,46,53-54,59H,3-17,19,21-39,49H2,1-2H3,(H,50,60)(H,51,55)(H,57,58)/b20-18-/t40-,41+,42+,46-,48-/m0/s1
• InChIKey: VPSOTMJMSSXVQO-IINZGHPPSA-N
• XLogP: 8.31
• TPSA: 211.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.27
LogP ≤ 5	8.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 70295035) is (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@]1(NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C[C@@H](O)[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is VPSOTMJMSSXVQO-IINZGHPPSA-N. The full InChI is InChI=1S/C48H90N4O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(44(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48(37-41(54)46(59)42(39-53)61-48)51-43(55)38-50-47(60)40(49)36-45(57)58/h18,20,40-42,46,53-54,59H,3-17,19,21-39,49H2,1-2H3,(H,50,60)(H,51,55)(H,57,58)/b20-18-/t40-,41+,42+,46-,48-/m0/s1.

What are the key properties of (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 867.27 g/mol, XLogP of 8.31, 40 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(Z)-octadec-9-enoyl]-octadecylamino]oxan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70295035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).