(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide

C45H68N4O5 — CID 163732307

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 163732307) has the molecular formula C45H68N4O5 and a molecular weight of 745.06 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 163732307
• Molecular Formula: C45H68N4O5
• Molecular Weight: 745.06 g/mol
• Exact Mass: 744.52
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CCCOc1ccccc1CN(Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@@]23CC4C2[C@@H]([C@@H]3C)C4(C)C)c1)[C@@H](CC(C)C)CN1CCCC1
• InChI: InChI=1S/C45H68N4O5/c1-8-20-53-37-17-10-9-16-34(37)26-48(35(21-29(2)3)27-47-18-11-12-19-47)24-32-14-13-15-33(22-32)25-49-42(39(31(5)51)38(28-50)54-49)43(52)46-45-23-36-41(45)40(30(45)4)44(36,6)7/h9-10,13-17,22,29-31,35-36,38-42,50-51H,8,11-12,18-21,23-28H2,1-7H3,(H,46,52)/t30-,31-,35-,36?,38-,39+,40+,41?,42-,45+/m0/s1
• InChIKey: LAQRAWAMCKIRRY-HEPQCMLQSA-N
• XLogP: 6.26
• TPSA: 97.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.06
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 163732307) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide is CCCOc1ccccc1CN(Cc1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@@]23CC4C2[C@@H]([C@@H]3C)C4(C)C)c1)[C@@H](CC(C)C)CN1CCCC1.

What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is LAQRAWAMCKIRRY-HEPQCMLQSA-N. The full InChI is InChI=1S/C45H68N4O5/c1-8-20-53-37-17-10-9-16-34(37)26-48(35(21-29(2)3)27-47-18-11-12-19-47)24-32-14-13-15-33(22-32)25-49-42(39(31(5)51)38(28-50)54-49)43(52)46-45-23-36-41(45)40(30(45)4)44(36,6)7/h9-10,13-17,22,29-31,35-36,38-42,50-51H,8,11-12,18-21,23-28H2,1-7H3,(H,46,52)/t30-,31-,35-,36?,38-,39+,40+,41?,42-,45+/m0/s1.

What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 745.06 g/mol, XLogP of 6.26, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[[[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]-[(2-propoxyphenyl)methyl]amino]methyl]phenyl]methyl]-N-[(1R,2S,3R,5S)-2,4,4-trimethyl-1-tricyclo[3.1.1.03,6]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 163732307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).