(3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C33H45N3O4 — CID 89006450

IUPAC(3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](C)ON2Cc2cccc(-c3ccc(C(=O)N(C)C)cc3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C33H45N3O4/c1-19-27-16-26(33(27,4)5)17-28(19)34-31(38)30-29(20(2)37)21(3)40-36(30)18-22-9-8-10-25(15-22)23-11-13-24(14-12-23)32(39)35(6)7/h8-15,19-21,26-30,37H,16-18H2,1-7H3,(H,34,38)/t19-,20-,21-,26+,27-,28-,29+,30-/m0/s1
InChIKeyKZXHTYUUYFTJGM-RXLOTKFRSA-N
MW547.74 g/mol
LogP4.74
Rot. Bonds7

About (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006450) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-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,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID89006450
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name(3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](C)ON2Cc2cccc(-c3ccc(C(=O)N(C)C)cc3)c2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C33H45N3O4/c1-19-27-16-26(33(27,4)5)17-28(19)34-31(38)30-29(20(2)37)21(3)40-36(30)18-22-9-8-10-25(15-22)23-11-13-24(14-12-23)32(39)35(6)7/h8-15,19-21,26-30,37H,16-18H2,1-7H3,(H,34,38)/t19-,20-,21-,26+,27-,28-,29+,30-/m0/s1
InChIKeyKZXHTYUUYFTJGM-RXLOTKFRSA-N
XLogP4.74
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-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,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89006450) is (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-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,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-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,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](C)ON2Cc2cccc(-c3ccc(C(=O)N(C)C)cc3)c2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is KZXHTYUUYFTJGM-RXLOTKFRSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-19-27-16-26(33(27,4)5)17-28(19)34-31(38)30-29(20(2)37)21(3)40-36(30)18-22-9-8-10-25(15-22)23-11-13-24(14-12-23)32(39)35(6)7/h8-15,19-21,26-30,37H,16-18H2,1-7H3,(H,34,38)/t19-,20-,21-,26+,27-,28-,29+,30-/m0/s1.
What are the key properties of (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-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 547.74 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-methyl-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 89006450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).