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

C36H45N5O4 — CID 143170111

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

(3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 143170111) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-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)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 143170111
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C=C1ON(Cc2cccc(-c3cccc(C(=O)NCCc4cnc[nH]4)c3)c2)[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O
• InChI: InChI=1S/C36H45N5O4/c1-21-30-16-28(36(30,4)5)17-31(21)40-35(44)33-32(22(2)42)23(3)45-41(33)19-24-8-6-9-25(14-24)26-10-7-11-27(15-26)34(43)38-13-12-29-18-37-20-39-29/h6-11,14-15,18,20-22,28,30-33,42H,3,12-13,16-17,19H2,1-2,4-5H3,(H,37,39)(H,38,43)(H,40,44)/t21-,22-,28+,30-,31-,32+,33-/m0/s1
• InChIKey: CTZBCQBTEKVVCS-FNAUUTIZSA-N
• XLogP: 4.86
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-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)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 143170111) is (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-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)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-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)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=C1ON(Cc2cccc(-c3cccc(C(=O)NCCc4cnc[nH]4)c3)c2)[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O.

What is the InChIKey of (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is CTZBCQBTEKVVCS-FNAUUTIZSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-21-30-16-28(36(30,4)5)17-31(21)40-35(44)33-32(22(2)42)23(3)45-41(33)19-24-8-6-9-25(14-24)26-10-7-11-27(15-26)34(43)38-13-12-29-18-37-20-39-29/h6-11,14-15,18,20-22,28,30-33,42H,3,12-13,16-17,19H2,1-2,4-5H3,(H,37,39)(H,38,43)(H,40,44)/t21-,22-,28+,30-,31-,32+,33-/m0/s1.

What are the key properties of (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-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 611.79 g/mol, XLogP of 4.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[(1S)-1-hydroxyethyl]-2-[[3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]phenyl]methyl]-5-methylidene-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 143170111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).