4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid

C51H55N3O14 — CID 153320451

About 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid

4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid (PubChem CID 153320451) has the molecular formula C51H55N3O14 and a molecular weight of 934.01 g/mol. Its IUPAC name is 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 153320451
• Molecular Formula: C51H55N3O14
• Molecular Weight: 934.01 g/mol
• Exact Mass: 933.37
• IUPAC Name: 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid
• SMILES: C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(=O)O)c1
• InChI: InChI=1S/C51H55N3O14/c1-6-42(55)67-29-51(2,3)45(57)47(59)54-25-12-11-20-38(54)49(62)68-39(23-21-30-22-24-40(64-4)41(26-30)65-5)31-14-13-15-32(27-31)52-46(58)43(44(56)48(60)61)53-50(63)66-28-37-35-18-9-7-16-33(35)34-17-8-10-19-36(34)37/h6-10,13-19,22,24,26-27,37-39,43-44,56H,1,11-12,20-21,23,25,28-29H2,2-5H3,(H,52,58)(H,53,63)(H,60,61)/t38-,39+,43?,44?/m0/s1
• InChIKey: MFUYEZGYZIGNPW-YVPBEVBFSA-N
• XLogP: 5.92
• TPSA: 233.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.01
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid (CID 153320451) is 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid is C=CC(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)C(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(=O)O)c1.

What is the InChIKey of 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid?

The InChIKey is MFUYEZGYZIGNPW-YVPBEVBFSA-N. The full InChI is InChI=1S/C51H55N3O14/c1-6-42(55)67-29-51(2,3)45(57)47(59)54-25-12-11-20-38(54)49(62)68-39(23-21-30-22-24-40(64-4)41(26-30)65-5)31-14-13-15-32(27-31)52-46(58)43(44(56)48(60)61)53-50(63)66-28-37-35-18-9-7-16-33(35)34-17-8-10-19-36(34)37/h6-10,13-19,22,24,26-27,37-39,43-44,56H,1,11-12,20-21,23,25,28-29H2,2-5H3,(H,52,58)(H,53,63)(H,60,61)/t38-,39+,43?,44?/m0/s1.

What are the key properties of 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid?

4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid has a molecular weight of 934.01 g/mol, XLogP of 5.92, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 153320451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).