N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide

C30H29N3O7 — CID 58343352

About N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide

N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide (PubChem CID 58343352) has the molecular formula C30H29N3O7 and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide
• PubChem CID: 58343352
• Molecular Formula: C30H29N3O7
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide
• SMILES: C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CCC(=O)c3ccc(O)c(O)c3)cc2)cc1)C(=O)CO
• InChI: InChI=1S/C30H29N3O7/c1-18(31)29(27(38)17-34)33-30(40)21-8-4-19(5-9-21)2-3-20-6-11-23(12-7-20)32-28(39)15-14-24(35)22-10-13-25(36)26(37)16-22/h4-13,16,18,29,34,36-37H,14-15,17,31H2,1H3,(H,32,39)(H,33,40)/t18-,29+/m1/s1
• InChIKey: HMPWMGIETRUMDJ-LBEKAKSKSA-N
• XLogP: 2.11
• TPSA: 179.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide?

The IUPAC name of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide (CID 58343352) is N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide.

What is the SMILES notation for N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide?

The canonical SMILES for N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CCC(=O)c3ccc(O)c(O)c3)cc2)cc1)C(=O)CO.

What is the InChIKey of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide?

The InChIKey is HMPWMGIETRUMDJ-LBEKAKSKSA-N. The full InChI is InChI=1S/C30H29N3O7/c1-18(31)29(27(38)17-34)33-30(40)21-8-4-19(5-9-21)2-3-20-6-11-23(12-7-20)32-28(39)15-14-24(35)22-10-13-25(36)26(37)16-22/h4-13,16,18,29,34,36-37H,14-15,17,31H2,1H3,(H,32,39)(H,33,40)/t18-,29+/m1/s1.

What are the key properties of N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide?

N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide has a molecular weight of 543.58 g/mol, XLogP of 2.11, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-[[4-(3,4-dihydroxyphenyl)-4-oxobutanoyl]amino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).