bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)

C144H194B8F22N16O40S12 — CID 164988739

About bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)

bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane) (PubChem CID 164988739) has the molecular formula C144H194B8F22N16O40S12 and a molecular weight of 3678.46 g/mol. Its IUPAC name is bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane).

Molecular Properties

• Compound Name: bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)
• PubChem CID: 164988739
• Molecular Formula: C144H194B8F22N16O40S12
• Molecular Weight: 3678.46 g/mol
• Exact Mass: 3677.07
• IUPAC Name: bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)
• SMILES: C.C.CC[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(C)=O.CC[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(C)=O.CO.CO.CSSC.CSSC.CSSCSSC.CSSCSSC.C[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(C)(F)F)c1)COB2O)C(=O)O.C[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(C)(F)F)c1)COB2O)C(=O)O
• InChI: InChI=1S/2C33H38B2F6N4O9.2C32H37B2F5N4O10.2C3H8S4.2C2H6S2.2CH4O.2CH4/c2*1-3-18(17(2)46)6-4-5-8-42-28(47)7-9-43-31(50)27(45-30(49)20-11-24(33(39,40)41)22-16-54-35(52)26(22)13-20)14-44-29(48)19-10-23(32(36,37)38)21-15-53-34(51)25(21)12-19;2*1-16(30(48)49)5-3-4-7-40-26(44)6-8-41-29(47)25(43-28(46)18-9-21(31(2,35)36)19-14-52-33(50)23(19)12-18)13-42-27(45)17-10-22(32(37,38)39)20-15-53-34(51)24(20)11-17;2*1-4-6-3-7-5-2;2*1-3-4-2;2*1-2;;/h2*10-13,18,27,51-52H,3-9,14-16H2,1-2H3,(H,42,47)(H,43,50)(H,44,48)(H,45,49);2*9-12,16,25,50-51H,3-8,13-15H2,1-2H3,(H,40,44)(H,41,47)(H,42,45)(H,43,46)(H,48,49);2*3H2,1-2H3;2*1-2H3;2*2H,1H3;2*1H4/t2*18-,27-;2*16-,25-;;;;;;;;/m0000......../s1
• InChIKey: GNUUKAZEZFNPCL-CVTGRFIDSA-N
• XLogP: 12.46
• TPSA: 850.48 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 50
• Rotatable Bonds: 74
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3678.46
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)?

The IUPAC name of bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane) (CID 164988739) is bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane).

What is the SMILES notation for bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)?

The canonical SMILES for bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane) is C.C.CC[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(C)=O.CC[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)C(C)=O.CO.CO.CSSC.CSSC.CSSCSSC.CSSCSSC.C[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(C)(F)F)c1)COB2O)C(=O)O.C[C@@H](CCCCNC(=O)CCNC(=O)[C@H](CNC(=O)c1cc2c(c(C(F)(F)F)c1)COB2O)NC(=O)c1cc2c(c(C(C)(F)F)c1)COB2O)C(=O)O.

What is the InChIKey of bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)?

The InChIKey is GNUUKAZEZFNPCL-CVTGRFIDSA-N. The full InChI is InChI=1S/2C33H38B2F6N4O9.2C32H37B2F5N4O10.2C3H8S4.2C2H6S2.2CH4O.2CH4/c2*1-3-18(17(2)46)6-4-5-8-42-28(47)7-9-43-31(50)27(45-30(49)20-11-24(33(39,40)41)22-16-54-35(52)26(22)13-20)14-44-29(48)19-10-23(32(36,37)38)21-15-53-34(51)25(21)12-19;2*1-16(30(48)49)5-3-4-7-40-26(44)6-8-41-29(47)25(43-28(46)18-9-21(31(2,35)36)19-14-52-33(50)23(19)12-18)13-42-27(45)17-10-22(32(37,38)39)20-15-53-34(51)24(20)11-17;2*1-4-6-3-7-5-2;2*1-3-4-2;2*1-2;;/h2*10-13,18,27,51-52H,3-9,14-16H2,1-2H3,(H,42,47)(H,43,50)(H,44,48)(H,45,49);2*9-12,16,25,50-51H,3-8,13-15H2,1-2H3,(H,40,44)(H,41,47)(H,42,45)(H,43,46)(H,48,49);2*3H2,1-2H3;2*1-2H3;2*2H,1H3;2*1H4/t2*18-,27-;2*16-,25-;;;;;;;;/m0000......../s1.

What are the key properties of bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane)?

bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane) has a molecular weight of 3678.46 g/mol, XLogP of 12.46, 74 rotatable bonds, 28 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for bis(bis(methyldisulfanyl)methane);bis((2S)-6-[3-[[(2S)-2-[[4-(1,1-difluoroethyl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]propanoyl]amino]propanoylamino]-2-methylhexanoic acid);bis(N-[(2S)-3-[[3-[[(5S)-5-ethyl-6-oxoheptyl]amino]-3-oxopropyl]amino]-2-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]-3-oxopropyl]-1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carboxamide);methane;methanol;bis((methyldisulfanyl)methane) is sourced from PubChem (CID 164988739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).