methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate

C33H39ClN4O5 — CID 159310484

About methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate

methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate (PubChem CID 159310484) has the molecular formula C33H39ClN4O5 and a molecular weight of 607.15 g/mol. Its IUPAC name is methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

• Compound Name: methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
• PubChem CID: 159310484
• Molecular Formula: C33H39ClN4O5
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.26
• IUPAC Name: methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
• SMILES: C.COC(=O)c1cc(C#CCCN(O)C(N)=O)ccc1OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C32H35ClN4O5.CH4/c1-41-31(38)28-23-24(7-5-6-16-37(40)32(34)39)10-15-29(28)42-22-21-35-17-19-36(20-18-35)30(25-8-3-2-4-9-25)26-11-13-27(33)14-12-26;/h2-4,8-15,23,30,40H,6,16-22H2,1H3,(H2,34,39);1H4/t30-;/m1./s1
• InChIKey: LCLYSNRZBGFKBV-VNUFCWELSA-N
• XLogP: 5.06
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.15
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate?

The IUPAC name of methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate (CID 159310484) is methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate.

What is the SMILES notation for methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate?

The canonical SMILES for methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate is C.COC(=O)c1cc(C#CCCN(O)C(N)=O)ccc1OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate?

The InChIKey is LCLYSNRZBGFKBV-VNUFCWELSA-N. The full InChI is InChI=1S/C32H35ClN4O5.CH4/c1-41-31(38)28-23-24(7-5-6-16-37(40)32(34)39)10-15-29(28)42-22-21-35-17-19-36(20-18-35)30(25-8-3-2-4-9-25)26-11-13-27(33)14-12-26;/h2-4,8-15,23,30,40H,6,16-22H2,1H3,(H2,34,39);1H4/t30-;/m1./s1.

What are the key properties of methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate?

methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate has a molecular weight of 607.15 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 159310484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).