[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C43H58BrN5O8 — CID 143294686

About [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143294686) has the molecular formula C43H58BrN5O8 and a molecular weight of 852.87 g/mol. Its IUPAC name is [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143294686
• Molecular Formula: C43H58BrN5O8
• Molecular Weight: 852.87 g/mol
• Exact Mass: 851.35
• IUPAC Name: [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)CCC(=O)N1CCC[C@H](CCC2CCN(C(=O)[C@@H](Cc3ccc(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C43H58BrN5O8/c1-2-56-40(52)14-13-39(51)46-21-5-6-30(15-22-46)9-10-31-16-23-47(24-17-31)41(53)38(29-32-11-12-37(50)35(44)28-32)57-43(55)48-25-19-34(20-26-48)49-27-18-33-7-3-4-8-36(33)45-42(49)54/h3-4,7-8,11-12,28,30-31,34,38,50H,2,5-6,9-10,13-27,29H2,1H3,(H,45,54)/t30-,38-/m1/s1
• InChIKey: KVDMIOXYLAJWTB-UKZNZPTOSA-N
• XLogP: 6.75
• TPSA: 149.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.87
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143294686) is [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-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)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)CCC(=O)N1CCC[C@H](CCC2CCN(C(=O)[C@@H](Cc3ccc(O)c(Br)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is KVDMIOXYLAJWTB-UKZNZPTOSA-N. The full InChI is InChI=1S/C43H58BrN5O8/c1-2-56-40(52)14-13-39(51)46-21-5-6-30(15-22-46)9-10-31-16-23-47(24-17-31)41(53)38(29-32-11-12-37(50)35(44)28-32)57-43(55)48-25-19-34(20-26-48)49-27-18-33-7-3-4-8-36(33)45-42(49)54/h3-4,7-8,11-12,28,30-31,34,38,50H,2,5-6,9-10,13-27,29H2,1H3,(H,45,54)/t30-,38-/m1/s1.

What are the key properties of [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 852.87 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 143294686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).