[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C67H74F2N16O11 — CID 118092522

IUPAC[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N4C[C@H](Cn5cc(CCOC(=O)N(C)[C@H](C(=O)N6CCC[C@H]6c6ncc(-c7ccc(-c8ccc(N9C[C@H](Cn%10cc(CCO)nn%10)OC9=O)cc8F)cc7)[nH]6)C(C)C)nn5)OC4=O)cc3F)cc2)[nH]1
InChIInChI=1S/C67H74F2N16O11/c1-38(2)58(74-64(89)90)62(87)82-24-6-8-56(82)60-70-30-54(72-60)42-14-10-40(11-15-42)50-21-19-47(29-53(50)69)85-37-49(96-67(85)93)35-81-33-45(76-78-81)23-27-94-65(91)79(5)59(39(3)4)63(88)83-25-7-9-57(83)61-71-31-55(73-61)43-16-12-41(13-17-43)51-20-18-46(28-52(51)68)84-36-48(95-66(84)92)34-80-32-44(22-26-86)75-77-80/h10-21,28-33,38-39,48-49,56-59,74,86H,6-9,22-27,34-37H2,1-5H3,(H,70,72)(H,71,73)(H,89,90)/t48-,49-,56-,57-,58-,59-/m0/s1
InChIKeyLEWXCHIGEJJYLV-YJRIZEJESA-N
MW1317.43 g/mol
LogP8.80
Rot. Bonds23

About [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 118092522) has the molecular formula C67H74F2N16O11 and a molecular weight of 1317.43 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID118092522
Molecular FormulaC67H74F2N16O11
Molecular Weight1317.43 g/mol
Exact Mass1316.57
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N4C[C@H](Cn5cc(CCOC(=O)N(C)[C@H](C(=O)N6CCC[C@H]6c6ncc(-c7ccc(-c8ccc(N9C[C@H](Cn%10cc(CCO)nn%10)OC9=O)cc8F)cc7)[nH]6)C(C)C)nn5)OC4=O)cc3F)cc2)[nH]1
InChIInChI=1S/C67H74F2N16O11/c1-38(2)58(74-64(89)90)62(87)82-24-6-8-56(82)60-70-30-54(72-60)42-14-10-40(11-15-42)50-21-19-47(29-53(50)69)85-37-49(96-67(85)93)35-81-33-45(76-78-81)23-27-94-65(91)79(5)59(39(3)4)63(88)83-25-7-9-57(83)61-71-31-55(73-61)43-16-12-41(13-17-43)51-20-18-46(28-52(51)68)84-36-48(95-66(84)92)34-80-32-44(22-26-86)75-77-80/h10-21,28-33,38-39,48-49,56-59,74,86H,6-9,22-27,34-37H2,1-5H3,(H,70,72)(H,71,73)(H,89,90)/t48-,49-,56-,57-,58-,59-/m0/s1
InChIKeyLEWXCHIGEJJYLV-YJRIZEJESA-N
XLogP8.80
TPSA317.58 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.43
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 118092522) is [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(N4C[C@H](Cn5cc(CCOC(=O)N(C)[C@H](C(=O)N6CCC[C@H]6c6ncc(-c7ccc(-c8ccc(N9C[C@H](Cn%10cc(CCO)nn%10)OC9=O)cc8F)cc7)[nH]6)C(C)C)nn5)OC4=O)cc3F)cc2)[nH]1.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is LEWXCHIGEJJYLV-YJRIZEJESA-N. The full InChI is InChI=1S/C67H74F2N16O11/c1-38(2)58(74-64(89)90)62(87)82-24-6-8-56(82)60-70-30-54(72-60)42-14-10-40(11-15-42)50-21-19-47(29-53(50)69)85-37-49(96-67(85)93)35-81-33-45(76-78-81)23-27-94-65(91)79(5)59(39(3)4)63(88)83-25-7-9-57(83)61-71-31-55(73-61)43-16-12-41(13-17-43)51-20-18-46(28-52(51)68)84-36-48(95-66(84)92)34-80-32-44(22-26-86)75-77-80/h10-21,28-33,38-39,48-49,56-59,74,86H,6-9,22-27,34-37H2,1-5H3,(H,70,72)(H,71,73)(H,89,90)/t48-,49-,56-,57-,58-,59-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1317.43 g/mol, XLogP of 8.80, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-[2-[[(2S)-1-[(2S)-2-[5-[4-[2-fluoro-4-[(5R)-5-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxyethyl]triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118092522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).