(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid

C33H35ClN4O5 — CID 59910429

About (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid

(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 59910429) has the molecular formula C33H35ClN4O5 and a molecular weight of 603.12 g/mol. Its IUPAC name is (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
• PubChem CID: 59910429
• Molecular Formula: C33H35ClN4O5
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.23
• IUPAC Name: (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
• SMILES: NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(/C=C/C(=O)O)c1
• InChI: InChI=1S/C33H35ClN4O5/c34-29-13-10-27(11-14-29)32(26-7-2-1-3-8-26)37-20-18-36(19-21-37)22-23-43-30-15-9-25(24-28(30)12-16-31(39)40)6-4-5-17-38(42)33(35)41/h1-3,7-16,24,32,42H,5,17-23H2,(H2,35,41)(H,39,40)/b16-12+/t32-/m1/s1
• InChIKey: VWFOTJWIEFFMJL-NDESMUNGSA-N
• XLogP: 4.74
• TPSA: 119.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid (CID 59910429) is (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid is NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(/C=C/C(=O)O)c1.

What is the InChIKey of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?

The InChIKey is VWFOTJWIEFFMJL-NDESMUNGSA-N. The full InChI is InChI=1S/C33H35ClN4O5/c34-29-13-10-27(11-14-29)32(26-7-2-1-3-8-26)37-20-18-36(19-21-37)22-23-43-30-15-9-25(24-28(30)12-16-31(39)40)6-4-5-17-38(42)33(35)41/h1-3,7-16,24,32,42H,5,17-23H2,(H2,35,41)(H,39,40)/b16-12+/t32-/m1/s1.

What are the key properties of (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?

(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 603.12 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59910429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).