[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate

C41H76N2O9S — CID 90297825

About [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate

[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate (PubChem CID 90297825) has the molecular formula C41H76N2O9S and a molecular weight of 773.13 g/mol. Its IUPAC name is [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
• PubChem CID: 90297825
• Molecular Formula: C41H76N2O9S
• Molecular Weight: 773.13 g/mol
• Exact Mass: 772.53
• IUPAC Name: [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC
• InChI: InChI=1S/C41H76N2O9S/c1-5-7-9-11-13-15-16-17-18-20-22-24-26-28-38(46)52-35(27-25-23-21-19-14-12-10-8-6-2)31-39(47)51-29-30-53-33-37(42-34(3)45)40(48)43-36(32-44)41(49)50-4/h35-37,44H,5-33H2,1-4H3,(H,42,45)(H,43,48)/t35-,36+,37+/m1/s1
• InChIKey: IRIMMMUXVBDTHI-BOALQFNTSA-N
• XLogP: 8.12
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.13
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate?

The IUPAC name of [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate (CID 90297825) is [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate.

What is the SMILES notation for [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate?

The canonical SMILES for [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC.

What is the InChIKey of [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate?

The InChIKey is IRIMMMUXVBDTHI-BOALQFNTSA-N. The full InChI is InChI=1S/C41H76N2O9S/c1-5-7-9-11-13-15-16-17-18-20-22-24-26-28-38(46)52-35(27-25-23-21-19-14-12-10-8-6-2)31-39(47)51-29-30-53-33-37(42-34(3)45)40(48)43-36(32-44)41(49)50-4/h35-37,44H,5-33H2,1-4H3,(H,42,45)(H,43,48)/t35-,36+,37+/m1/s1.

What are the key properties of [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate?

[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate has a molecular weight of 773.13 g/mol, XLogP of 8.12, 37 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate is sourced from PubChem (CID 90297825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).