[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate

C38H43Cl2N3O7S — CID 130443418

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate (PubChem CID 130443418) has the molecular formula C38H43Cl2N3O7S and a molecular weight of 756.75 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 130443418
• Molecular Formula: C38H43Cl2N3O7S
• Molecular Weight: 756.75 g/mol
• Exact Mass: 755.22
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C)(C(=O)O[C@H]3CCCCC3CCNO)c3ccccc3)s2)cc1OC
• InChI: InChI=1S/C38H43Cl2N3O7S/c1-38(26-10-5-4-6-11-26,37(45)50-31-12-8-7-9-24(31)17-18-43-46)42-21-27-14-16-35(51-27)36(44)49-33(20-28-29(39)22-41-23-30(28)40)25-13-15-32(47-2)34(19-25)48-3/h4-6,10-11,13-16,19,22-24,31,33,42-43,46H,7-9,12,17-18,20-21H2,1-3H3/t24?,31-,33-,38?/m0/s1
• InChIKey: VWKMFQHGOQJLFF-NFCQFBMDSA-N
• XLogP: 8.08
• TPSA: 128.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.75
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate (CID 130443418) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CNC(C)(C(=O)O[C@H]3CCCCC3CCNO)c3ccccc3)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?

The InChIKey is VWKMFQHGOQJLFF-NFCQFBMDSA-N. The full InChI is InChI=1S/C38H43Cl2N3O7S/c1-38(26-10-5-4-6-11-26,37(45)50-31-12-8-7-9-24(31)17-18-43-46)42-21-27-14-16-35(51-27)36(44)49-33(20-28-29(39)22-41-23-30(28)40)25-13-15-32(47-2)34(19-25)48-3/h4-6,10-11,13-16,19,22-24,31,33,42-43,46H,7-9,12,17-18,20-21H2,1-3H3/t24?,31-,33-,38?/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 756.75 g/mol, XLogP of 8.08, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[1-[(1S)-2-[2-(hydroxyamino)ethyl]cyclohexyl]oxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 130443418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).