S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide

C124H239N17O25S16 — CID 161265487

About S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide

S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide (PubChem CID 161265487) has the molecular formula C124H239N17O25S16 and a molecular weight of 2881.44 g/mol. Its IUPAC name is S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide.

Molecular Properties

• Compound Name: S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide
• PubChem CID: 161265487
• Molecular Formula: C124H239N17O25S16
• Molecular Weight: 2881.44 g/mol
• Exact Mass: 2878.35
• IUPAC Name: S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide
• SMILES: C.CC(=O)SCc1cc(OCCN)c(OCCN)cc1CSC(C)=O.CCCCC[C@H](C)C(=O)CCCCC[C@H](C)C(=O)NCCOc1cc(CSC(C)=O)c(CSC(C)=O)cc1OCCNC(=O)[C@@H](C)CCCCNC(=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.NCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN.S.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C47H79N3O8S2.C37H69N9O6S2.C23H43N3O7.C16H24N2O4S2.CH4.10H2S/c1-9-11-14-20-34(3)42(53)24-17-13-16-22-36(5)46(55)49-26-28-57-43-30-40(32-59-38(7)51)41(33-60-39(8)52)31-44(43)58-29-27-50-47(56)37(6)23-18-19-25-48-45(54)35(4)21-15-12-10-2;38-15-7-4-10-28(40)32(47)14-3-1-2-11-29(41)36(49)45-18-20-51-33-22-26(24-53)27(25-54)23-34(33)52-21-19-46-37(50)31(43)13-6-9-17-44-35(48)30(42)12-5-8-16-39;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;;;;;;;;;;;/h30-31,34-37H,9-29,32-33H2,1-8H3,(H,48,54)(H,49,55)(H,50,56);22-23,28-31,53-54H,1-21,24-25,38-43H2,(H,44,48)(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;10*1H2/t34-,35-,36-,37-;28-,29-,30-,31-;16-,17-;;;;;;;;;;;;/m000............/s1
• InChIKey: VDCUSWMJPYFQSH-XJUCRKSUSA-N
• XLogP: 18.07
• TPSA: 683.62 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 38
• Rotatable Bonds: 91
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2881.44
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	38

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-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide?

The IUPAC name of S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide (CID 161265487) is S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide.

What is the SMILES notation for S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide?

The canonical SMILES for S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide is C.CC(=O)SCc1cc(OCCN)c(OCCN)cc1CSC(C)=O.CCCCC[C@H](C)C(=O)CCCCC[C@H](C)C(=O)NCCOc1cc(CSC(C)=O)c(CSC(C)=O)cc1OCCNC(=O)[C@@H](C)CCCCNC(=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.NCCCC[C@H](N)C(=O)CCCCC[C@H](N)C(=O)NCCOc1cc(CS)c(CS)cc1OCCNC(=O)[C@@H](N)CCCCNC(=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-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide?

The InChIKey is VDCUSWMJPYFQSH-XJUCRKSUSA-N. The full InChI is InChI=1S/C47H79N3O8S2.C37H69N9O6S2.C23H43N3O7.C16H24N2O4S2.CH4.10H2S/c1-9-11-14-20-34(3)42(53)24-17-13-16-22-36(5)46(55)49-26-28-57-43-30-40(32-59-38(7)51)41(33-60-39(8)52)31-44(43)58-29-27-50-47(56)37(6)23-18-19-25-48-45(54)35(4)21-15-12-10-2;38-15-7-4-10-28(40)32(47)14-3-1-2-11-29(41)36(49)45-18-20-51-33-22-26(24-53)27(25-54)23-34(33)52-21-19-46-37(50)31(43)13-6-9-17-44-35(48)30(42)12-5-8-16-39;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;;;;;;;;;;;/h30-31,34-37H,9-29,32-33H2,1-8H3,(H,48,54)(H,49,55)(H,50,56);22-23,28-31,53-54H,1-21,24-25,38-43H2,(H,44,48)(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;10*1H2/t34-,35-,36-,37-;28-,29-,30-,31-;16-,17-;;;;;;;;;;;;/m000............/s1.

What are the key properties of S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide?

S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide has a molecular weight of 2881.44 g/mol, XLogP of 18.07, 91 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[2-(acetylsulfanylmethyl)-4,5-bis(2-aminoethoxy)phenyl]methyl] ethanethioate;S-[[2-(acetylsulfanylmethyl)-5-[2-[[(2S,9S)-2,9-dimethyl-8-oxotetradecanoyl]amino]ethoxy]-4-[2-[[(2S)-2-methyl-6-[[(2S)-2-methylheptanoyl]amino]hexanoyl]amino]ethoxy]phenyl]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-[2-[2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]ethoxy]-4,5-bis(sulfanylmethyl)phenoxy]ethyl]-8-oxotridecanamide is sourced from PubChem (CID 161265487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).