N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide

C27H25N3O5S — CID 59697103

About N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 59697103) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
• PubChem CID: 59697103
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
• SMILES: COc1ccccc1SCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H25N3O5S/c1-35-23-9-5-6-10-24(23)36-18-25(31)28-17-22(27(33)30-34)29-26(32)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,22,34H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-/m0/s1
• InChIKey: DLKBJBWQORBJGQ-QFIPXVFZSA-N
• XLogP: 2.61
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
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)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?

The IUPAC name of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (CID 59697103) is N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.

What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?

The canonical SMILES for N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is COc1ccccc1SCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.

What is the InChIKey of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?

The InChIKey is DLKBJBWQORBJGQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-35-23-9-5-6-10-24(23)36-18-25(31)28-17-22(27(33)30-34)29-26(32)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,22,34H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-/m0/s1.

What are the key properties of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?

N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 503.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 59697103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).