3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid

C39H50BrN5O7 — CID 89223911

About 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid

3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid (PubChem CID 89223911) has the molecular formula C39H50BrN5O7 and a molecular weight of 780.76 g/mol. Its IUPAC name is 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 89223911
• Molecular Formula: C39H50BrN5O7
• Molecular Weight: 780.76 g/mol
• Exact Mass: 779.29
• IUPAC Name: 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid
• SMILES: C=Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CCC(=O)O)CC3)CC2)cc(Br)c1O
• InChI: InChI=1S/C39H50BrN5O7/c1-2-27-23-26(24-32(40)36(27)48)25-34(37(49)43-18-9-29(10-19-43)28-7-15-42(16-8-28)17-14-35(46)47)52-39(51)44-20-12-31(13-21-44)45-22-11-30-5-3-4-6-33(30)41-38(45)50/h2-6,23-24,28-29,31,34,48H,1,7-22,25H2,(H,41,50)(H,46,47)/t34-/m1/s1
• InChIKey: ALPPEBYIHOOWFL-UUWRZZSWSA-N
• XLogP: 5.83
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.76
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid (CID 89223911) is 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid is C=Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CCC(=O)O)CC3)CC2)cc(Br)c1O.

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

The InChIKey is ALPPEBYIHOOWFL-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H50BrN5O7/c1-2-27-23-26(24-32(40)36(27)48)25-34(37(49)43-18-9-29(10-19-43)28-7-15-42(16-8-28)17-14-35(46)47)52-39(51)44-20-12-31(13-21-44)45-22-11-30-5-3-4-6-33(30)41-38(45)50/h2-6,23-24,28-29,31,34,48H,1,7-22,25H2,(H,41,50)(H,46,47)/t34-/m1/s1.

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

3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid has a molecular weight of 780.76 g/mol, XLogP of 5.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 89223911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).