4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid

C43H57N5O7 — CID 24949320

About 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid

4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid (PubChem CID 24949320) has the molecular formula C43H57N5O7 and a molecular weight of 755.96 g/mol. Its IUPAC name is 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid
• PubChem CID: 24949320
• Molecular Formula: C43H57N5O7
• Molecular Weight: 755.96 g/mol
• Exact Mass: 755.43
• IUPAC Name: 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid
• SMILES: CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccc(C(=O)O)cc4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1
• InChI: InChI=1S/C43H57N5O7/c1-24-34-19-31(43(34,3)4)20-35(24)46-41(51)38-37(25(2)49)36(22-45-21-26-12-14-27(15-13-26)42(52)53)55-48(38)23-28-10-9-11-33(39(28)54-8)29-16-30(40(50)44-5)18-32(17-29)47(6)7/h9-18,24-25,31,34-38,45,49H,19-23H2,1-8H3,(H,44,50)(H,46,51)(H,52,53)/t24-,25-,31+,34+,35-,36-,37+,38-/m0/s1
• InChIKey: XFUZJEDILOEDNJ-KCYZTFJLSA-N
• XLogP: 4.94
• TPSA: 152.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.96
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid (CID 24949320) is 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid is CNC(=O)c1cc(-c2cccc(CN3O[C@@H](CNCc4ccc(C(=O)O)cc4)[C@@H]([C@H](C)O)[C@H]3C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c2OC)cc(N(C)C)c1.

What is the InChIKey of 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid?

The InChIKey is XFUZJEDILOEDNJ-KCYZTFJLSA-N. The full InChI is InChI=1S/C43H57N5O7/c1-24-34-19-31(43(34,3)4)20-35(24)46-41(51)38-37(25(2)49)36(22-45-21-26-12-14-27(15-13-26)42(52)53)55-48(38)23-28-10-9-11-33(39(28)54-8)29-16-30(40(50)44-5)18-32(17-29)47(6)7/h9-18,24-25,31,34-38,45,49H,19-23H2,1-8H3,(H,44,50)(H,46,51)(H,52,53)/t24-,25-,31+,34+,35-,36-,37+,38-/m0/s1.

What are the key properties of 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid?

4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid has a molecular weight of 755.96 g/mol, XLogP of 4.94, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-(methylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 24949320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).