N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide

C27H25Cl2N5O4 — CID 59698263

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide (PubChem CID 59698263) has the molecular formula C27H25Cl2N5O4 and a molecular weight of 554.43 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 59698263
• Molecular Formula: C27H25Cl2N5O4
• Molecular Weight: 554.43 g/mol
• Exact Mass: 553.13
• IUPAC Name: N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
• SMILES: NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(Cl)c(Cl)c3)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H25Cl2N5O4/c28-22-12-7-19(13-23(22)29)15-31-16-25(35)32-21-10-5-18(6-11-21)2-1-17-3-8-20(9-4-17)26(36)33-24(14-30)27(37)34-38/h3-13,24,31,38H,14-16,30H2,(H,32,35)(H,33,36)(H,34,37)/t24-/m0/s1
• InChIKey: IPESZAATRKGUNV-DEOSSOPVSA-N
• XLogP: 2.68
• TPSA: 145.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
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-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide (CID 59698263) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNCc3ccc(Cl)c(Cl)c3)cc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is IPESZAATRKGUNV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25Cl2N5O4/c28-22-12-7-19(13-23(22)29)15-31-16-25(35)32-21-10-5-18(6-11-21)2-1-17-3-8-20(9-4-17)26(36)33-24(14-30)27(37)34-38/h3-13,24,31,38H,14-16,30H2,(H,32,35)(H,33,36)(H,34,37)/t24-/m0/s1.

What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide?

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 554.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[(3,4-dichlorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 59698263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).