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

C36H50N4O5 — CID 88999504

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 88999504) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 88999504
• Molecular Formula: C36H50N4O5
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.38
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccc(C(=O)N[C@H]4CCN(C)C4)cc3)c2)[C@@H]1C(=O)NC1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C36H50N4O5/c1-21-29-16-27(36(29,3)4)17-30(21)38-35(44)33-32(22(2)42)31(20-41)45-40(33)18-23-7-6-8-26(15-23)24-9-11-25(12-10-24)34(43)37-28-13-14-39(5)19-28/h6-12,15,21-22,27-33,41-42H,13-14,16-20H2,1-5H3,(H,37,43)(H,38,44)/t21-,22-,27+,28-,29-,30?,31-,32+,33-/m0/s1
• InChIKey: INCULNHMPVUTPP-MTIMVGAYSA-N
• XLogP: 3.45
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 88999504) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3ccc(C(=O)N[C@H]4CCN(C)C4)cc3)c2)[C@@H]1C(=O)NC1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

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

The InChIKey is INCULNHMPVUTPP-MTIMVGAYSA-N. The full InChI is InChI=1S/C36H50N4O5/c1-21-29-16-27(36(29,3)4)17-30(21)38-35(44)33-32(22(2)42)31(20-41)45-40(33)18-23-7-6-8-26(15-23)24-9-11-25(12-10-24)34(43)37-28-13-14-39(5)19-28/h6-12,15,21-22,27-33,41-42H,13-14,16-20H2,1-5H3,(H,37,43)(H,38,44)/t21-,22-,27+,28-,29-,30?,31-,32+,33-/m0/s1.

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

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 618.82 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[4-[[(3S)-1-methylpyrrolidin-3-yl]carbamoyl]phenyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 88999504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).