2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid

C36H44BrN5O8 — CID 143294729

About 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid

2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid (PubChem CID 143294729) has the molecular formula C36H44BrN5O8 and a molecular weight of 754.68 g/mol. Its IUPAC name is 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid
• PubChem CID: 143294729
• Molecular Formula: C36H44BrN5O8
• Molecular Weight: 754.68 g/mol
• Exact Mass: 753.24
• IUPAC Name: 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)C(=O)O)C3)CC2)cc(Br)c1O
• InChI: InChI=1S/C36H44BrN5O8/c1-22-18-23(19-28(37)31(22)43)20-30(32(44)39-12-6-24(7-13-39)26-8-14-41(21-26)33(45)34(46)47)50-36(49)40-15-10-27(11-16-40)42-17-9-25-4-2-3-5-29(25)38-35(42)48/h2-5,18-19,24,26-27,30,43H,6-17,20-21H2,1H3,(H,38,48)(H,46,47)/t26?,30-/m1/s1
• InChIKey: LSBLMTHXAOEDOA-NPRFROTHSA-N
• XLogP: 4.24
• TPSA: 160.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid?

The IUPAC name of 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid (CID 143294729) is 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid is Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)C(=O)O)C3)CC2)cc(Br)c1O.

What is the InChIKey of 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid?

The InChIKey is LSBLMTHXAOEDOA-NPRFROTHSA-N. The full InChI is InChI=1S/C36H44BrN5O8/c1-22-18-23(19-28(37)31(22)43)20-30(32(44)39-12-6-24(7-13-39)26-8-14-41(21-26)33(45)34(46)47)50-36(49)40-15-10-27(11-16-40)42-17-9-25-4-2-3-5-29(25)38-35(42)48/h2-5,18-19,24,26-27,30,43H,6-17,20-21H2,1H3,(H,38,48)(H,46,47)/t26?,30-/m1/s1.

What are the key properties of 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid?

2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid has a molecular weight of 754.68 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 143294729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).