[(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H49BrN6O7 — CID 67301267

About [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67301267) has the molecular formula C37H49BrN6O7 and a molecular weight of 769.74 g/mol. Its IUPAC name is [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67301267
• Molecular Formula: C37H49BrN6O7
• Molecular Weight: 769.74 g/mol
• Exact Mass: 768.28
• IUPAC Name: [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(C(N)=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3ccc(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C37H49BrN6O7/c1-50-35(33(39)46)42-17-10-26(11-18-42)25-8-15-41(16-9-25)34(47)32(23-24-6-7-31(45)29(38)22-24)51-37(49)43-19-13-28(14-20-43)44-21-12-27-4-2-3-5-30(27)40-36(44)48/h2-7,22,25-26,28,32,35,45H,8-21,23H2,1H3,(H2,39,46)(H,40,48)/t32-,35?/m1/s1
• InChIKey: JZICZAXMWCSIQE-WXZYJURRSA-N
• XLogP: 4.17
• TPSA: 157.98 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	769.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67301267) is [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(C(N)=O)N1CCC(C2CCN(C(=O)[C@@H](Cc3ccc(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is JZICZAXMWCSIQE-WXZYJURRSA-N. The full InChI is InChI=1S/C37H49BrN6O7/c1-50-35(33(39)46)42-17-10-26(11-18-42)25-8-15-41(16-9-25)34(47)32(23-24-6-7-31(45)29(38)22-24)51-37(49)43-19-13-28(14-20-43)44-21-12-27-4-2-3-5-30(27)40-36(44)48/h2-7,22,25-26,28,32,35,45H,8-21,23H2,1H3,(H2,39,46)(H,40,48)/t32-,35?/m1/s1.

What are the key properties of [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 769.74 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67301267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).