(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide

C42H51Br2N7O5 — CID 159725875

About (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide

(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide (PubChem CID 159725875) has the molecular formula C42H51Br2N7O5 and a molecular weight of 893.72 g/mol. Its IUPAC name is (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
• PubChem CID: 159725875
• Molecular Formula: C42H51Br2N7O5
• Molecular Weight: 893.72 g/mol
• Exact Mass: 891.23
• IUPAC Name: (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
• SMILES: O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2Cc3ccccc3CC2=O)CC1)Cc1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C42H51Br2N7O5/c43-35-22-29(23-36(44)40(35)54)21-32(26-38(52)49-15-9-34(10-16-49)51-27-31-4-2-1-3-30(31)25-39(51)53)41(55)47-37(24-28-5-11-45-12-6-28)42(56)50-19-17-48(18-20-50)33-7-13-46-14-8-33/h1-4,7-8,13-14,22-23,28,32,34,37,45,54H,5-6,9-12,15-21,24-27H2,(H,47,55)/t32-,37-/m0/s1
• InChIKey: AJTHRDFOGZPDRE-OCZFFWILSA-N
• XLogP: 4.66
• TPSA: 138.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?

The IUPAC name of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide (CID 159725875) is (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide is O=C(N[C@@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1)[C@H](CC(=O)N1CCC(N2Cc3ccccc3CC2=O)CC1)Cc1cc(Br)c(O)c(Br)c1.

What is the InChIKey of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?

The InChIKey is AJTHRDFOGZPDRE-OCZFFWILSA-N. The full InChI is InChI=1S/C42H51Br2N7O5/c43-35-22-29(23-36(44)40(35)54)21-32(26-38(52)49-15-9-34(10-16-49)51-27-31-4-2-1-3-30(31)25-39(51)53)41(55)47-37(24-28-5-11-45-12-6-28)42(56)50-19-17-48(18-20-50)33-7-13-46-14-8-33/h1-4,7-8,13-14,22-23,28,32,34,37,45,54H,5-6,9-12,15-21,24-27H2,(H,47,55)/t32-,37-/m0/s1.

What are the key properties of (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide?

(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide has a molecular weight of 893.72 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide is sourced from PubChem (CID 159725875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).