(4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide

C40H51N5O5S — CID 70865194

About (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 70865194) has the molecular formula C40H51N5O5S and a molecular weight of 713.95 g/mol. Its IUPAC name is (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 70865194
• Molecular Formula: C40H51N5O5S
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.36
• IUPAC Name: (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide
• SMILES: COc1c(CN2CSC[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)CN(C)C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C40H51N5O5S/c1-25-34-19-30(40(34,2)3)20-35(25)42-39(47)36-23-51-24-44(36)21-27-13-10-14-33(37(27)50-6)28-16-29(18-32(17-28)45(48)49)38(46)41-31(22-43(4)5)15-26-11-8-7-9-12-26/h7-14,16-18,25,30-31,34-36H,15,19-24H2,1-6H3,(H,41,46)(H,42,47)/t25-,30+,31-,34-,35-,36-/m0/s1
• InChIKey: GNAWPWSMWHBXIO-KYBATVHJSA-N
• XLogP: 6.23
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide (CID 70865194) is (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide is COc1c(CN2CSC[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)CN(C)C)cc([N+](=O)[O-])c1.

What is the InChIKey of (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is GNAWPWSMWHBXIO-KYBATVHJSA-N. The full InChI is InChI=1S/C40H51N5O5S/c1-25-34-19-30(40(34,2)3)20-35(25)42-39(47)36-23-51-24-44(36)21-27-13-10-14-33(37(27)50-6)28-16-29(18-32(17-28)45(48)49)38(46)41-31(22-43(4)5)15-26-11-8-7-9-12-26/h7-14,16-18,25,30-31,34-36H,15,19-24H2,1-6H3,(H,41,46)(H,42,47)/t25-,30+,31-,34-,35-,36-/m0/s1.

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

(4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 713.95 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-nitrophenyl]-2-methoxyphenyl]methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 70865194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).