cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride

C27H37Cl3N2O5 — CID 160528400

About cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride

cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride (PubChem CID 160528400) has the molecular formula C27H37Cl3N2O5 and a molecular weight of 575.96 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
• PubChem CID: 160528400
• Molecular Formula: C27H37Cl3N2O5
• Molecular Weight: 575.96 g/mol
• Exact Mass: 574.18
• IUPAC Name: cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
• SMILES: CNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)c(O)c1Cl.Cl.[H][H]
• InChI: InChI=1S/C27H34Cl2N2O5.ClH.H2/c1-30-14-8-9-15-35-25-21(28)17-20(24(32)23(25)29)26(33)31-22(16-18-10-4-2-5-11-18)27(34)36-19-12-6-3-7-13-19;;/h2,4-5,10-11,17,19,22,30,32H,3,6-9,12-16H2,1H3,(H,31,33);2*1H/t22-;;/m0../s1
• InChIKey: OKAIWOKEKLVPMB-IKXQUJFKSA-N
• XLogP: 5.96
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.96
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?

The IUPAC name of cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride (CID 160528400) is cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride.

What is the SMILES notation for cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?

The canonical SMILES for cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride is CNCCCCOc1c(Cl)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)c(O)c1Cl.Cl.[H][H].

What is the InChIKey of cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?

The InChIKey is OKAIWOKEKLVPMB-IKXQUJFKSA-N. The full InChI is InChI=1S/C27H34Cl2N2O5.ClH.H2/c1-30-14-8-9-15-35-25-21(28)17-20(24(32)23(25)29)26(33)31-22(16-18-10-4-2-5-11-18)27(34)36-19-12-6-3-7-13-19;;/h2,4-5,10-11,17,19,22,30,32H,3,6-9,12-16H2,1H3,(H,31,33);2*1H/t22-;;/m0../s1.

What are the key properties of cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride?

cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride has a molecular weight of 575.96 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride is sourced from PubChem (CID 160528400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).