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

C47H72N6O8 — CID 59724820

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

4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid (PubChem CID 59724820) has the molecular formula C47H72N6O8 and a molecular weight of 849.13 g/mol. Its IUPAC name is 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 59724820
• Molecular Formula: C47H72N6O8
• Molecular Weight: 849.13 g/mol
• Exact Mass: 848.54
• IUPAC Name: 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid
• SMILES: COc1c(CN2O[C@@H](CNC(=O)CCC(=O)O)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)CC(C)(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C47H72N6O8/c1-27-36-21-32(47(36,6)7)22-37(27)50-45(59)42-41(28(2)54)38(24-48-39(55)16-17-40(56)57)61-53(42)25-29-14-13-15-35(43(29)60-12)30-18-31(20-34(19-30)52(10)11)44(58)49-33(26-51(8)9)23-46(3,4)5/h13-15,18-20,27-28,32-33,36-38,41-42,54H,16-17,21-26H2,1-12H3,(H,48,55)(H,49,58)(H,50,59)(H,56,57)/t27-,28-,32-,33-,36+,37-,38-,41+,42-/m0/s1
• InChIKey: DLYBTBOVXPUFNC-JCDMJHEGSA-N
• XLogP: 5.17
• TPSA: 173.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.13
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid (CID 59724820) is 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid is COc1c(CN2O[C@@H](CNC(=O)CCC(=O)O)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](CN(C)C)CC(C)(C)C)cc(N(C)C)c1.

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

The InChIKey is DLYBTBOVXPUFNC-JCDMJHEGSA-N. The full InChI is InChI=1S/C47H72N6O8/c1-27-36-21-32(47(36,6)7)22-37(27)50-45(59)42-41(28(2)54)38(24-48-39(55)16-17-40(56)57)61-53(42)25-29-14-13-15-35(43(29)60-12)30-18-31(20-34(19-30)52(10)11)44(58)49-33(26-51(8)9)23-46(3,4)5/h13-15,18-20,27-28,32-33,36-38,41-42,54H,16-17,21-26H2,1-12H3,(H,48,55)(H,49,58)(H,50,59)(H,56,57)/t27-,28-,32-,33-,36+,37-,38-,41+,42-/m0/s1.

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

4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 849.13 g/mol, XLogP of 5.17, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-3-[[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-5-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 59724820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).