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

C36H46Br2N6O7 — CID 11848297

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

3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid (PubChem CID 11848297) has the molecular formula C36H46Br2N6O7 and a molecular weight of 834.61 g/mol. Its IUPAC name is 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid
• PubChem CID: 11848297
• Molecular Formula: C36H46Br2N6O7
• Molecular Weight: 834.61 g/mol
• Exact Mass: 832.18
• IUPAC Name: 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid
• SMILES: O=C(O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C36H46Br2N6O7/c37-28-21-24(22-29(38)33(28)47)23-31(34(48)42-19-17-41(18-20-42)26-6-11-40(12-7-26)13-10-32(45)46)51-36(50)43-14-8-27(9-15-43)44-16-5-25-3-1-2-4-30(25)39-35(44)49/h1-4,21-22,26-27,31,47H,5-20,23H2,(H,39,49)(H,45,46)/t31-/m1/s1
• InChIKey: GPABMHANJSKAAP-WJOKGBTCSA-N
• XLogP: 4.60
• TPSA: 146.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	834.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid (CID 11848297) is 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Br)c(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

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

The InChIKey is GPABMHANJSKAAP-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H46Br2N6O7/c37-28-21-24(22-29(38)33(28)47)23-31(34(48)42-19-17-41(18-20-42)26-6-11-40(12-7-26)13-10-32(45)46)51-36(50)43-14-8-27(9-15-43)44-16-5-25-3-1-2-4-30(25)39-35(44)49/h1-4,21-22,26-27,31,47H,5-20,23H2,(H,39,49)(H,45,46)/t31-/m1/s1.

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

3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid has a molecular weight of 834.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 11848297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).