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

C44H61FN6O6 — CID 58419618

IUPAC(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(-c2cc(C(=O)N[C@@H](Cc3cccnc3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C44H61FN6O6/c1-25-35-19-30(44(35,3)4)20-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)23-34-36(45)13-12-33(41(34)56-9)28-16-29(18-32(17-28)50(7)8)42(54)47-31(22-49(5)6)15-27-11-10-14-46-21-27/h10-14,16-18,21,25-26,30-31,35,37-40,52-53H,15,19-20,22-24H2,1-9H3,(H,47,54)(H,48,55)/t25-,26-,30+,31-,35-,37-,38-,39-,40-/m0/s1
InChIKeyHBUUTJDZXKVDTH-WRPCVCRLSA-N
MW789.01 g/mol
LogP4.53
Rot. Bonds15

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

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419618) has the molecular formula C44H61FN6O6 and a molecular weight of 789.01 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419618
Molecular FormulaC44H61FN6O6
Molecular Weight789.01 g/mol
Exact Mass788.46
IUPAC Name(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(-c2cc(C(=O)N[C@@H](Cc3cccnc3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C44H61FN6O6/c1-25-35-19-30(44(35,3)4)20-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)23-34-36(45)13-12-33(41(34)56-9)28-16-29(18-32(17-28)50(7)8)42(54)47-31(22-49(5)6)15-27-11-10-14-46-21-27/h10-14,16-18,21,25-26,30-31,35,37-40,52-53H,15,19-20,22-24H2,1-9H3,(H,47,54)(H,48,55)/t25-,26-,30+,31-,35-,37-,38-,39-,40-/m0/s1
InChIKeyHBUUTJDZXKVDTH-WRPCVCRLSA-N
XLogP4.53
TPSA139.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.01
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-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,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419618) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(-c2cc(C(=O)N[C@@H](Cc3cccnc3)CN(C)C)cc(N(C)C)c2)ccc(F)c1CN1O[C@@H](CO)[C@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is HBUUTJDZXKVDTH-WRPCVCRLSA-N. The full InChI is InChI=1S/C44H61FN6O6/c1-25-35-19-30(44(35,3)4)20-37(25)48-43(55)40-39(26(2)53)38(24-52)57-51(40)23-34-36(45)13-12-33(41(34)56-9)28-16-29(18-32(17-28)50(7)8)42(54)47-31(22-49(5)6)15-27-11-10-14-46-21-27/h10-14,16-18,21,25-26,30-31,35,37-40,52-53H,15,19-20,22-24H2,1-9H3,(H,47,54)(H,48,55)/t25-,26-,30+,31-,35-,37-,38-,39-,40-/m0/s1.
What are the key properties of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 789.01 g/mol, XLogP of 4.53, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-pyridin-3-ylpropan-2-yl]carbamoyl]phenyl]-6-fluoro-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).