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

C38H56ClN5O6 — CID 89294677

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

(3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89294677) has the molecular formula C38H56ClN5O6 and a molecular weight of 714.35 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89294677
• Molecular Formula: C38H56ClN5O6
• Molecular Weight: 714.35 g/mol
• Exact Mass: 713.39
• IUPAC Name: (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(-c2cc(C(=O)NCCN(C)C)cc(N(C)C)c2)ccc(Cl)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C38H56ClN5O6/c1-21-29-17-25(38(29,3)4)18-31(21)41-37(48)34-33(22(2)46)32(20-45)50-44(34)19-28-30(39)11-10-27(35(28)49-9)23-14-24(16-26(15-23)43(7)8)36(47)40-12-13-42(5)6/h10-11,14-16,21-22,25,29,31-34,45-46H,12-13,17-20H2,1-9H3,(H,40,47)(H,41,48)/t21-,22-,25+,29-,31-,32-,33+,34-/m0/s1
• InChIKey: VAZQURANWDRSGE-AXGFVHGYSA-N
• XLogP: 4.03
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.35
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89294677) is (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(-c2cc(C(=O)NCCN(C)C)cc(N(C)C)c2)ccc(Cl)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

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

The InChIKey is VAZQURANWDRSGE-AXGFVHGYSA-N. The full InChI is InChI=1S/C38H56ClN5O6/c1-21-29-17-25(38(29,3)4)18-31(21)41-37(48)34-33(22(2)46)32(20-45)50-44(34)19-28-30(39)11-10-27(35(28)49-9)23-14-24(16-26(15-23)43(7)8)36(47)40-12-13-42(5)6/h10-11,14-16,21-22,25,29,31-34,45-46H,12-13,17-20H2,1-9H3,(H,40,47)(H,41,48)/t21-,22-,25+,29-,31-,32-,33+,34-/m0/s1.

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

(3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 714.35 g/mol, XLogP of 4.03, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[6-chloro-3-[3-(dimethylamino)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-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 89294677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).