2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate

C26H48N2O8S — CID 118524210

About 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate

2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate (PubChem CID 118524210) has the molecular formula C26H48N2O8S and a molecular weight of 548.74 g/mol. Its IUPAC name is 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate.

Molecular Properties

• Compound Name: 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate
• PubChem CID: 118524210
• Molecular Formula: C26H48N2O8S
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.31
• IUPAC Name: 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate
• SMILES: CCCCCCCC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C26H48N2O8S/c1-9-10-11-12-13-14-21(29)34-15-16-37-18-20(28-24(32)36-26(5,6)7)22(30)27-19(23(31)33-8)17-35-25(2,3)4/h19-20H,9-18H2,1-8H3,(H,27,30)(H,28,32)/t19-,20-/m0/s1
• InChIKey: WRIRIQOOVQIBCW-PMACEKPBSA-N
• XLogP: 3.99
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate?

The IUPAC name of 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate (CID 118524210) is 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate.

What is the SMILES notation for 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate?

The canonical SMILES for 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate is CCCCCCCC(=O)OCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC.

What is the InChIKey of 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate?

The InChIKey is WRIRIQOOVQIBCW-PMACEKPBSA-N. The full InChI is InChI=1S/C26H48N2O8S/c1-9-10-11-12-13-14-21(29)34-15-16-37-18-20(28-24(32)36-26(5,6)7)22(30)27-19(23(31)33-8)17-35-25(2,3)4/h19-20H,9-18H2,1-8H3,(H,27,30)(H,28,32)/t19-,20-/m0/s1.

What are the key properties of 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate?

2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate has a molecular weight of 548.74 g/mol, XLogP of 3.99, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl octanoate is sourced from PubChem (CID 118524210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).