(3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C43H55N5O7 — CID 143634649

About (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 143634649) has the molecular formula C43H55N5O7 and a molecular weight of 753.94 g/mol. Its IUPAC name is (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 143634649
• Molecular Formula: C43H55N5O7
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.41
• IUPAC Name: (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,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(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](Cc2ccccc2)C(N)=O)cc(N(C)C)c1
• InChI: InChI=1S/C43H55N5O7/c1-24-33-20-30(43(33,3)4)21-34(24)45-42(53)38-37(25(2)50)36(23-49)55-48(38)22-27-14-11-15-32(39(27)54-7)28-17-29(19-31(18-28)47(5)6)41(52)46-35(40(44)51)16-26-12-9-8-10-13-26/h8-15,17-19,24,30,33-38,49H,16,20-23H2,1-7H3,(H2,44,51)(H,45,53)(H,46,52)/t24-,30+,33-,34-,35-,36-,37+,38-/m0/s1
• InChIKey: GHSREMFEZPYVSF-ITMJDYSMSA-N
• XLogP: 4.12
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 143634649) is (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,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(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](Cc2ccccc2)C(N)=O)cc(N(C)C)c1.

What is the InChIKey of (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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 GHSREMFEZPYVSF-ITMJDYSMSA-N. The full InChI is InChI=1S/C43H55N5O7/c1-24-33-20-30(43(33,3)4)21-34(24)45-42(53)38-37(25(2)50)36(23-49)55-48(38)22-27-14-11-15-32(39(27)54-7)28-17-29(19-31(18-28)47(5)6)41(52)46-35(40(44)51)16-26-12-9-8-10-13-26/h8-15,17-19,24,30,33-38,49H,16,20-23H2,1-7H3,(H2,44,51)(H,45,53)(H,46,52)/t24-,30+,33-,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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 753.94 g/mol, XLogP of 4.12, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-acetyl-2-[[3-[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-(dimethylamino)phenyl]-2-methoxyphenyl]methyl]-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 143634649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).