(3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C43H52F4N8O7 — CID 58419808

IUPAC(3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
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](Cc2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)C(N)=O)cc(N(C)C)c1
InChIInChI=1S/C43H52F4N8O7/c1-19-28-14-24(43(28,3)4)15-29(19)50-42(60)38-32(20(2)57)31(18-56)62-55(38)17-21-9-8-10-26(39(21)61-7)22-11-23(13-25(12-22)54(5)6)41(59)51-30(40(48)58)16-27-33(44)35(46)37(52-53-49)36(47)34(27)45/h8-13,19-20,24,28-32,38,56-57H,14-18H2,1-7H3,(H2,48,58)(H,50,60)(H,51,59)/t19-,20-,24-,28-,29-,30-,31-,32+,38-/m0/s1
InChIKeyUKHNLEPPOWRGSY-XAUXSZRUSA-N
MW868.93 g/mol
LogP5.41
Rot. Bonds15

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419808) has the molecular formula C43H52F4N8O7 and a molecular weight of 868.93 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419808
Molecular FormulaC43H52F4N8O7
Molecular Weight868.93 g/mol
Exact Mass868.39
IUPAC Name(3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
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](Cc2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)C(N)=O)cc(N(C)C)c1
InChIInChI=1S/C43H52F4N8O7/c1-19-28-14-24(43(28,3)4)15-29(19)50-42(60)38-32(20(2)57)31(18-56)62-55(38)17-21-9-8-10-26(39(21)61-7)22-11-23(13-25(12-22)54(5)6)41(59)51-30(40(48)58)16-27-33(44)35(46)37(52-53-49)36(47)34(27)45/h8-13,19-20,24,28-32,38,56-57H,14-18H2,1-7H3,(H2,48,58)(H,50,60)(H,51,59)/t19-,20-,24-,28-,29-,30-,31-,32+,38-/m0/s1
InChIKeyUKHNLEPPOWRGSY-XAUXSZRUSA-N
XLogP5.41
TPSA215.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.93
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419808) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide 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](Cc2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)C(N)=O)cc(N(C)C)c1.
What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is UKHNLEPPOWRGSY-XAUXSZRUSA-N. The full InChI is InChI=1S/C43H52F4N8O7/c1-19-28-14-24(43(28,3)4)15-29(19)50-42(60)38-32(20(2)57)31(18-56)62-55(38)17-21-9-8-10-26(39(21)61-7)22-11-23(13-25(12-22)54(5)6)41(59)51-30(40(48)58)16-27-33(44)35(46)37(52-53-49)36(47)34(27)45/h8-13,19-20,24,28-32,38,56-57H,14-18H2,1-7H3,(H2,48,58)(H,50,60)(H,51,59)/t19-,20-,24-,28-,29-,30-,31-,32+,38-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 868.93 g/mol, XLogP of 5.41, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).