N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide

C40H49Br2N9O5 — CID 135347330

About N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide

N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide (PubChem CID 135347330) has the molecular formula C40H49Br2N9O5 and a molecular weight of 895.70 g/mol. Its IUPAC name is N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 135347330
• Molecular Formula: C40H49Br2N9O5
• Molecular Weight: 895.70 g/mol
• Exact Mass: 893.22
• IUPAC Name: N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
• SMILES: N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N(C(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)[C@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C40H49Br2N9O5/c41-31-21-27(22-32(42)36(31)52)23-33(43)37(53)51(40(56)49-15-9-30(10-16-49)50-25-28-3-1-2-4-34(28)46-39(50)55)35(24-26-5-11-44-12-6-26)38(54)48-19-17-47(18-20-48)29-7-13-45-14-8-29/h1-4,7-8,13-14,21-22,26,30,33,35,44,52H,5-6,9-12,15-20,23-25,43H2,(H,46,55)/t33-,35-/m1/s1
• InChIKey: YHMQXOCPBDUSSM-VLZNPVHKSA-N
• XLogP: 4.75
• TPSA: 167.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	895.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide (CID 135347330) is N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide is N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N(C(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)[C@H](CC1CCNCC1)C(=O)N1CCN(c2ccncc2)CC1.

What is the InChIKey of N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is YHMQXOCPBDUSSM-VLZNPVHKSA-N. The full InChI is InChI=1S/C40H49Br2N9O5/c41-31-21-27(22-32(42)36(31)52)23-33(43)37(53)51(40(56)49-15-9-30(10-16-49)50-25-28-3-1-2-4-34(28)46-39(50)55)35(24-26-5-11-44-12-6-26)38(54)48-19-17-47(18-20-48)29-7-13-45-14-8-29/h1-4,7-8,13-14,21-22,26,30,33,35,44,52H,5-6,9-12,15-20,23-25,43H2,(H,46,55)/t33-,35-/m1/s1.

What are the key properties of N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide?

N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 895.70 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 135347330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).