S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride

C125H242FN15O24S15 — CID 158439543

About S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride

S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride (PubChem CID 158439543) has the molecular formula C125H242FN15O24S15 and a molecular weight of 2839.39 g/mol. Its IUPAC name is S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride.

Molecular Properties

• Compound Name: S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride
• PubChem CID: 158439543
• Molecular Formula: C125H242FN15O24S15
• Molecular Weight: 2839.39 g/mol
• Exact Mass: 2836.40
• IUPAC Name: S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride
• SMILES: C.CC(=O)SCc1cc(OCCN)c(OCCN)cc1CSC(C)=O.CCCCC[C@H](C)C(=O)CCCCC[C@H](C)C(=O)NCCOc1cc(CC)c(CSC(C)=O)cc1OCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC.CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.F.NCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN.S.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C47H80N2O7S.C38H70N8O6S2.C23H43N3O7.C16H24N2O4S2.CH4.FH.10H2S/c1-9-12-16-22-35(4)42(51)26-20-14-18-24-37(6)46(53)48-28-30-55-44-32-40(11-3)41(34-57-39(8)50)33-45(44)56-31-29-49-47(54)38(7)25-19-15-21-27-43(52)36(5)23-17-13-10-2;39-17-9-7-11-29(41)33(47)15-5-1-3-13-31(43)37(49)45-19-21-51-35-23-27(25-53)28(26-54)24-36(35)52-22-20-46-38(50)32(44)14-4-2-6-16-34(48)30(42)12-8-10-18-40;1-8-9-10-13-16(25-20(30)32-22(2,3)4)18(27)24-15-12-11-14-17(19(28)29)26-21(31)33-23(5,6)7;1-11(19)23-9-13-7-15(21-5-3-17)16(22-6-4-18)8-14(13)10-24-12(2)20;;;;;;;;;;;;/h32-33,35-38H,9-31,34H2,1-8H3,(H,48,53)(H,49,54);23-24,29-32,53-54H,1-22,25-26,39-44H2,(H,45,49)(H,46,50);16-17H,8-15H2,1-7H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29);7-8H,3-6,9-10,17-18H2,1-2H3;1H4;1H;10*1H2/t35-,36-,37-,38-;29-,30-,31-,32-;16-,17-;;;;;;;;;;;;;/m000............./s1
• InChIKey: HCQIUYLHJNQCHT-ADNYVOIISA-N
• XLogP: 20.47
• TPSA: 642.49 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 92
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2839.39
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride?

The IUPAC name of S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride (CID 158439543) is S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride.

What is the SMILES notation for S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride?

The canonical SMILES for S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride is C.CC(=O)SCc1cc(OCCN)c(OCCN)cc1CSC(C)=O.CCCCC[C@H](C)C(=O)CCCCC[C@H](C)C(=O)NCCOc1cc(CC)c(CSC(C)=O)cc1OCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC.CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.F.NCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN.S.S.S.S.S.S.S.S.S.S.

What is the InChIKey of S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride?

The InChIKey is HCQIUYLHJNQCHT-ADNYVOIISA-N. The full InChI is InChI=1S/C47H80N2O7S.C38H70N8O6S2.C23H43N3O7.C16H24N2O4S2.CH4.FH.10H2S/c1-9-12-16-22-35(4)42(51)26-20-14-18-24-37(6)46(53)48-28-30-55-44-32-40(11-3)41(34-57-39(8)50)33-45(44)56-31-29-49-47(54)38(7)25-19-15-21-27-43(52)36(5)23-17-13-10-2;39-17-9-7-11-29(41)33(47)15-5-1-3-13-31(43)37(49)45-19-21-51-35-23-27(25-53)28(26-54)24-36(35)52-22-20-46-38(50)32(44)14-4-2-6-16-34(48)30(42)12-8-10-18-40;1-8-9-10-13-16(25-20(30)32-22(2,3)4)18(27)24-15-12-11-14-17(19(28)29)26-21(31)33-23(5,6)7;1-11(19)23-9-13-7-15(21-5-3-17)16(22-6-4-18)8-14(13)10-24-12(2)20;;;;;;;;;;;;/h32-33,35-38H,9-31,34H2,1-8H3,(H,48,53)(H,49,54);23-24,29-32,53-54H,1-22,25-26,39-44H2,(H,45,49)(H,46,50);16-17H,8-15H2,1-7H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29);7-8H,3-6,9-10,17-18H2,1-2H3;1H4;1H;10*1H2/t35-,36-,37-,38-;29-,30-,31-,32-;16-,17-;;;;;;;;;;;;;/m000............./s1.

What are the key properties of S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride?

S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride has a molecular weight of 2839.39 g/mol, XLogP of 20.47, 92 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[4,5-bis[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-2-ethylphenyl]methyl] ethanethioate;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]hexanoic acid;sulfane;(2S,9S)-2,9,13-triamino-N-[2-[4,5-bis(sulfanylmethyl)-2-[2-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]ethoxy]phenoxy]ethyl]-8-oxotridecanamide;hydrofluoride is sourced from PubChem (CID 158439543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).