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

C35H66N2O8S — CID 56850684

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

3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate (PubChem CID 56850684) has the molecular formula C35H66N2O8S and a molecular weight of 674.99 g/mol. Its IUPAC name is 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate.

Molecular Properties

• Compound Name: 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate
• PubChem CID: 56850684
• Molecular Formula: C35H66N2O8S
• Molecular Weight: 674.99 g/mol
• Exact Mass: 674.45
• IUPAC Name: 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCCCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C35H66N2O8S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(38)43-24-22-25-46-27-29(37-33(41)45-35(5,6)7)31(39)36-28(32(40)42-8)26-44-34(2,3)4/h28-29H,9-27H2,1-8H3,(H,36,39)(H,37,41)/t28-,29-/m0/s1
• InChIKey: BDGDLZMSBIEPLD-VMPREFPWSA-N
• XLogP: 7.50
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.99
LogP ≤ 5	7.50
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 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate?

The IUPAC name of 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate (CID 56850684) is 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate.

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

The canonical SMILES for 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCSC[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 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate?

The InChIKey is BDGDLZMSBIEPLD-VMPREFPWSA-N. The full InChI is InChI=1S/C35H66N2O8S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(38)43-24-22-25-46-27-29(37-33(41)45-35(5,6)7)31(39)36-28(32(40)42-8)26-44-34(2,3)4/h28-29H,9-27H2,1-8H3,(H,36,39)(H,37,41)/t28-,29-/m0/s1.

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

3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate has a molecular weight of 674.99 g/mol, XLogP of 7.50, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-3-[[(2S)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl hexadecanoate is sourced from PubChem (CID 56850684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).