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

C33H40ClN5O4 — CID 159325351

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

N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane (PubChem CID 159325351) has the molecular formula C33H40ClN5O4 and a molecular weight of 606.17 g/mol. Its IUPAC name is N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane.

Molecular Properties

• Compound Name: N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
• PubChem CID: 159325351
• Molecular Formula: C33H40ClN5O4
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.28
• IUPAC Name: N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
• SMILES: C.CC(=O)Nc1cc(C#CCCN(O)C(N)=O)ccc1OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C32H36ClN5O4.CH4/c1-24(39)35-29-23-25(7-5-6-16-38(41)32(34)40)10-15-30(29)42-22-21-36-17-19-37(20-18-36)31(26-8-3-2-4-9-26)27-11-13-28(33)14-12-27;/h2-4,8-15,23,31,41H,6,16-22H2,1H3,(H2,34,40)(H,35,39);1H4/t31-;/m1./s1
• InChIKey: LEHDVDXXCKHRPA-JSSVAETHSA-N
• XLogP: 5.23
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane?

The IUPAC name of N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane (CID 159325351) is N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane.

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

The canonical SMILES for N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane is C.CC(=O)Nc1cc(C#CCCN(O)C(N)=O)ccc1OCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.

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

The InChIKey is LEHDVDXXCKHRPA-JSSVAETHSA-N. The full InChI is InChI=1S/C32H36ClN5O4.CH4/c1-24(39)35-29-23-25(7-5-6-16-38(41)32(34)40)10-15-30(29)42-22-21-36-17-19-37(20-18-36)31(26-8-3-2-4-9-26)27-11-13-28(33)14-12-27;/h2-4,8-15,23,31,41H,6,16-22H2,1H3,(H2,34,40)(H,35,39);1H4/t31-;/m1./s1.

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

N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane has a molecular weight of 606.17 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane is sourced from PubChem (CID 159325351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).