(3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C29H39N3O9 — CID 58112438

About (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 58112438) has the molecular formula C29H39N3O9 and a molecular weight of 573.64 g/mol. Its IUPAC name is (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 58112438
• Molecular Formula: C29H39N3O9
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.27
• IUPAC Name: (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: C=CCO[C@@H]1CC(C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1
• InChI: InChI=1S/C29H39N3O9/c1-5-10-41-22-13-25(28(39)31-20(16-33)12-27(37)38)32(15-22)29(40)23(17(2)3)14-26(36)24(30-18(4)34)11-19-6-8-21(35)9-7-19/h5-9,16-17,20,22-25,35H,1,10-15H2,2-4H3,(H,30,34)(H,31,39)(H,37,38)/t20-,22+,23-,24-,25?/m0/s1
• InChIKey: IJPQRBQOTHHNHY-LVHUJSMTSA-N
• XLogP: 1.00
• TPSA: 179.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 58112438) is (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C=CCO[C@@H]1CC(C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)C1.

What is the InChIKey of (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is IJPQRBQOTHHNHY-LVHUJSMTSA-N. The full InChI is InChI=1S/C29H39N3O9/c1-5-10-41-22-13-25(28(39)31-20(16-33)12-27(37)38)32(15-22)29(40)23(17(2)3)14-26(36)24(30-18(4)34)11-19-6-8-21(35)9-7-19/h5-9,16-17,20,22-25,35H,1,10-15H2,2-4H3,(H,30,34)(H,31,39)(H,37,38)/t20-,22+,23-,24-,25?/m0/s1.

What are the key properties of (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 573.64 g/mol, XLogP of 1.00, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4R)-1-[(2S,5S)-5-acetamido-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoyl]-4-prop-2-enoxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58112438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).