bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane

C60H76ClF10N8O11PS2 — CID 168914436

About bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane (PubChem CID 168914436) has the molecular formula C60H76ClF10N8O11PS2 and a molecular weight of 1405.85 g/mol. Its IUPAC name is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane.

Molecular Properties

• Compound Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane
• PubChem CID: 168914436
• Molecular Formula: C60H76ClF10N8O11PS2
• Molecular Weight: 1405.85 g/mol
• Exact Mass: 1404.43
• IUPAC Name: bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane
• SMILES: COC(C)(C)C.CSN(C(=O)CCCN(CC=O)C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)C/N=C3C(=C(\N)C(F)(F)F)/[C@@H](C)CC/3(F)F)ccc(Cl)c12
• InChI: InChI=1S/C55H64ClF10N8O10PS2.C5H12O/c1-31-27-53(59,60)47(42(31)46(67)55(64,65)66)68-28-40(76)70-39(25-32-23-33(57)26-34(58)24-32)44-36(15-14-35(69-44)18-19-52(8,9)87(11)80)37-16-17-38(56)43-45(37)73(29-54(61,62)63)71-48(43)74(86-10)41(77)13-12-20-72(21-22-75)49(78)81-30-82-85(79,83-50(2,3)4)84-51(5,6)7;1-5(2,3)6-4/h14-17,22-24,26,31,39H,12-13,20-21,25,27-30,67H2,1-11H3,(H,70,76);1-4H3/b46-42-,68-47-;/t31-,39?,87?;/m0./s1
• InChIKey: CWVUUHYFGCQFHU-UNHSDQGOSA-N
• XLogP: 13.56
• TPSA: 236.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.85
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane?

The IUPAC name of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane (CID 168914436) is bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane.

What is the SMILES notation for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane?

The canonical SMILES for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane is COC(C)(C)C.CSN(C(=O)CCCN(CC=O)C(=O)OCOP(=O)(OC(C)(C)C)OC(C)(C)C)c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)=O)nc3C(Cc3cc(F)cc(F)c3)NC(=O)C/N=C3C(=C(\N)C(F)(F)F)/[C@@H](C)CC/3(F)F)ccc(Cl)c12.

What is the InChIKey of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane?

The InChIKey is CWVUUHYFGCQFHU-UNHSDQGOSA-N. The full InChI is InChI=1S/C55H64ClF10N8O10PS2.C5H12O/c1-31-27-53(59,60)47(42(31)46(67)55(64,65)66)68-28-40(76)70-39(25-32-23-33(57)26-34(58)24-32)44-36(15-14-35(69-44)18-19-52(8,9)87(11)80)37-16-17-38(56)43-45(37)73(29-54(61,62)63)71-48(43)74(86-10)41(77)13-12-20-72(21-22-75)49(78)81-30-82-85(79,83-50(2,3)4)84-51(5,6)7;1-5(2,3)6-4/h14-17,22-24,26,31,39H,12-13,20-21,25,27-30,67H2,1-11H3,(H,70,76);1-4H3/b46-42-,68-47-;/t31-,39?,87?;/m0./s1.

What are the key properties of bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane?

bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane has a molecular weight of 1405.85 g/mol, XLogP of 13.56, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl N-[4-[[7-[2-[1-[[2-[[(4S,5Z)-5-(1-amino-2,2,2-trifluoroethylidene)-2,2-difluoro-4-methylcyclopentylidene]amino]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-6-(3-methyl-3-methylsulfinylbut-1-ynyl)-3-pyridinyl]-4-chloro-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylamino]-4-oxobutyl]-N-(2-oxoethyl)carbamate;2-methoxy-2-methylpropane is sourced from PubChem (CID 168914436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).