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

C40H55N5O6 — CID 123864804

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 123864804) has the molecular formula C40H55N5O6 and a molecular weight of 701.91 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 123864804
• Molecular Formula: C40H55N5O6
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.42
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccc[nH]2)cc(N(C)C)c1
• InChI: InChI=1S/C40H55N5O6/c1-23-32-19-28(40(32,3)4)20-33(23)43-39(49)36-35(24(2)47)34(22-46)51-45(36)21-25-10-8-12-31(37(25)50-7)26-16-27(18-30(17-26)44(5)6)38(48)42-15-13-29-11-9-14-41-29/h8-12,14,16-18,23-24,28,32-36,41,46-47H,13,15,19-22H2,1-7H3,(H,42,48)(H,43,49)/t23-,24-,28+,32-,33?,34-,35+,36-/m0/s1
• InChIKey: FFEVFYPSPREEAS-WCFCYTDZSA-N
• XLogP: 4.39
• TPSA: 139.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 123864804) is (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCc2ccc[nH]2)cc(N(C)C)c1.

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

The InChIKey is FFEVFYPSPREEAS-WCFCYTDZSA-N. The full InChI is InChI=1S/C40H55N5O6/c1-23-32-19-28(40(32,3)4)20-33(23)43-39(49)36-35(24(2)47)34(22-46)51-45(36)21-25-10-8-12-31(37(25)50-7)26-16-27(18-30(17-26)44(5)6)38(48)42-15-13-29-11-9-14-41-29/h8-12,14,16-18,23-24,28,32-36,41,46-47H,13,15,19-22H2,1-7H3,(H,42,48)(H,43,49)/t23-,24-,28+,32-,33?,34-,35+,36-/m0/s1.

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

(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 701.91 g/mol, XLogP of 4.39, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(1H-pyrrol-2-yl)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 123864804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).