N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide

C30H32N4O4S — CID 11192003

About N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide

N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 11192003) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 11192003
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)Nc2cccc3cc4ccccc4cc23)cc1
• InChI: InChI=1S/C30H32N4O4S/c1-34(2)24-14-12-20(13-15-24)29(36)32-27(19-39-16-6-11-28(35)33-38)30(37)31-26-10-5-9-23-17-21-7-3-4-8-22(21)18-25(23)26/h3-5,7-10,12-15,17-18,27,38H,6,11,16,19H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)/t27-/m0/s1
• InChIKey: JHIWRQWDWWKGKZ-MHZLTWQESA-N
• XLogP: 4.81
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?

The IUPAC name of N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide (CID 11192003) is N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide.

What is the SMILES notation for N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?

The canonical SMILES for N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)Nc2cccc3cc4ccccc4cc23)cc1.

What is the InChIKey of N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?

The InChIKey is JHIWRQWDWWKGKZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-34(2)24-14-12-20(13-15-24)29(36)32-27(19-39-16-6-11-28(35)33-38)30(37)31-26-10-5-9-23-17-21-7-3-4-8-22(21)18-25(23)26/h3-5,7-10,12-15,17-18,27,38H,6,11,16,19H2,1-2H3,(H,31,37)(H,32,36)(H,33,35)/t27-/m0/s1.

What are the key properties of N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?

N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 544.68 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(anthracen-1-ylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 11192003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).