tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate

C50H73N7O10S — CID 88953455

IUPACtert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate
SMILESCOc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)c2ccccc2)cc(N(C)C)c1
InChIInChI=1S/C50H73N7O10S/c1-29-38-24-35(50(38,6)7)25-39(29)51-47(61)44-42(30(2)59)41(28-58)67-57(44)26-32-19-16-20-37(45(32)65-12)33-21-34(23-36(22-33)56(10)11)46(60)52-40(27-55(8)9)43(31-17-14-13-15-18-31)53-68(63,64)54-48(62)66-49(3,4)5/h13-23,29-30,35,38-44,53,58-59H,24-28H2,1-12H3,(H,51,61)(H,52,60)(H,54,62)/t29-,30-,35+,38-,39-,40+,41-,42-,43-,44-/m0/s1
InChIKeyFRCIHZAHDJHIEH-ZWKXUGPSSA-N
MW964.24 g/mol
LogP4.85
Rot. Bonds18

About tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate

tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate (PubChem CID 88953455) has the molecular formula C50H73N7O10S and a molecular weight of 964.24 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate
PubChem CID88953455
Molecular FormulaC50H73N7O10S
Molecular Weight964.24 g/mol
Exact Mass963.51
IUPAC Nametert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate
SMILESCOc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)c2ccccc2)cc(N(C)C)c1
InChIInChI=1S/C50H73N7O10S/c1-29-38-24-35(50(38,6)7)25-39(29)51-47(61)44-42(30(2)59)41(28-58)67-57(44)26-32-19-16-20-37(45(32)65-12)33-21-34(23-36(22-33)56(10)11)46(60)52-40(27-55(8)9)43(31-17-14-13-15-18-31)53-68(63,64)54-48(62)66-49(3,4)5/h13-23,29-30,35,38-44,53,58-59H,24-28H2,1-12H3,(H,51,61)(H,52,60)(H,54,62)/t29-,30-,35+,38-,39-,40+,41-,42-,43-,44-/m0/s1
InChIKeyFRCIHZAHDJHIEH-ZWKXUGPSSA-N
XLogP4.85
TPSA211.34 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.24
LogP ≤ 54.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate (CID 88953455) is tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate is COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)[C@@H](NS(=O)(=O)NC(=O)OC(C)(C)C)c2ccccc2)cc(N(C)C)c1.
What is the InChIKey of tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate?
The InChIKey is FRCIHZAHDJHIEH-ZWKXUGPSSA-N. The full InChI is InChI=1S/C50H73N7O10S/c1-29-38-24-35(50(38,6)7)25-39(29)51-47(61)44-42(30(2)59)41(28-58)67-57(44)26-32-19-16-20-37(45(32)65-12)33-21-34(23-36(22-33)56(10)11)46(60)52-40(27-55(8)9)43(31-17-14-13-15-18-31)53-68(63,64)54-48(62)66-49(3,4)5/h13-23,29-30,35,38-44,53,58-59H,24-28H2,1-12H3,(H,51,61)(H,52,60)(H,54,62)/t29-,30-,35+,38-,39-,40+,41-,42-,43-,44-/m0/s1.
What are the key properties of tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate?
tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate has a molecular weight of 964.24 g/mol, XLogP of 4.85, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R)-3-(dimethylamino)-2-[[3-(dimethylamino)-5-[3-[[(3S,4S,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-1-phenylpropyl]sulfamoyl]carbamate is sourced from PubChem (CID 88953455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).