tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane

C91H172N4O26S — CID 161373014

About tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane

tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane (PubChem CID 161373014) has the molecular formula C91H172N4O26S and a molecular weight of 1770.45 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane.

Molecular Properties

• Compound Name: tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane
• PubChem CID: 161373014
• Molecular Formula: C91H172N4O26S
• Molecular Weight: 1770.45 g/mol
• Exact Mass: 1769.20
• IUPAC Name: tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane
• SMILES: C.CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C.CO.S
• InChI: InChI=1S/C45H82N2O12.C44H80N2O13.CH4O.CH4.H2S/c1-37(48)35-56-33-32-55-30-28-46-41(51)36-57-34-31-54-29-22-23-38(49)26-27-39(43(53)59-45(5,6)7)47-40(50)24-20-18-16-14-12-10-8-9-11-13-15-17-19-21-25-42(52)58-44(2,3)4;1-43(2,3)58-41(52)24-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-38(48)46-37(42(53)59-44(4,5)6)26-25-36(47)22-21-28-54-30-32-56-34-39(49)45-27-29-55-31-33-57-35-40(50)51;1-2;;/h39H,8-36H2,1-7H3,(H,46,51)(H,47,50);37H,7-35H2,1-6H3,(H,45,49)(H,46,48)(H,50,51);2H,1H3;1H4;1H2/t39-;37-;;;/m00.../s1
• InChIKey: VQSCQRBFTVKGDQ-YOWHLHBESA-N
• XLogP: 14.45
• TPSA: 404.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 78
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.45
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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 tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane?

The IUPAC name of tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane (CID 161373014) is tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane.

What is the SMILES notation for tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane?

The canonical SMILES for tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane is C.CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)OC(C)(C)C.CO.S.

What is the InChIKey of tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane?

The InChIKey is VQSCQRBFTVKGDQ-YOWHLHBESA-N. The full InChI is InChI=1S/C45H82N2O12.C44H80N2O13.CH4O.CH4.H2S/c1-37(48)35-56-33-32-55-30-28-46-41(51)36-57-34-31-54-29-22-23-38(49)26-27-39(43(53)59-45(5,6)7)47-40(50)24-20-18-16-14-12-10-8-9-11-13-15-17-19-21-25-42(52)58-44(2,3)4;1-43(2,3)58-41(52)24-20-18-16-14-12-10-8-7-9-11-13-15-17-19-23-38(48)46-37(42(53)59-44(4,5)6)26-25-36(47)22-21-28-54-30-32-56-34-39(49)45-27-29-55-31-33-57-35-40(50)51;1-2;;/h39H,8-36H2,1-7H3,(H,46,51)(H,47,50);37H,7-35H2,1-6H3,(H,45,49)(H,46,48)(H,50,51);2H,1H3;1H4;1H2/t39-;37-;;;/m00.../s1.

What are the key properties of tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane?

tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane has a molecular weight of 1770.45 g/mol, XLogP of 14.45, 78 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-8-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]octan-2-yl]amino]-18-oxooctadecanoate;methane;methanol;2-[2-[2-[[2-[2-[(7S)-8-[(2-methylpropan-2-yl)oxy]-7-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4,8-dioxooctoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid;sulfane is sourced from PubChem (CID 161373014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).