[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H43Br2N5O7 — CID 143294666

About [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143294666) has the molecular formula C35H43Br2N5O7 and a molecular weight of 805.56 g/mol. Its IUPAC name is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143294666
• Molecular Formula: C35H43Br2N5O7
• Molecular Weight: 805.56 g/mol
• Exact Mass: 803.15
• IUPAC Name: [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)C1CCCN1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1
• InChI: InChI=1S/C35H43Br2N5O7/c1-48-33(45)29-7-4-13-41(29)24-9-14-39(15-10-24)32(44)30(21-22-19-26(36)31(43)27(37)20-22)49-35(47)40-16-11-25(12-17-40)42-18-8-23-5-2-3-6-28(23)38-34(42)46/h2-3,5-6,19-20,24-25,29-30,43H,4,7-18,21H2,1H3,(H,38,46)/t29?,30-/m1/s1
• InChIKey: IALUJLZGMSOPIY-BDCODIICSA-N
• XLogP: 5.15
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.56
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143294666) is [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)C1CCCN1C1CCN(C(=O)[C@@H](Cc2cc(Br)c(O)c(Br)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CC1.

What is the InChIKey of [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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 IALUJLZGMSOPIY-BDCODIICSA-N. The full InChI is InChI=1S/C35H43Br2N5O7/c1-48-33(45)29-7-4-13-41(29)24-9-14-39(15-10-24)32(44)30(21-22-19-26(36)31(43)27(37)20-22)49-35(47)40-16-11-25(12-17-40)42-18-8-23-5-2-3-6-28(23)38-34(42)46/h2-3,5-6,19-20,24-25,29-30,43H,4,7-18,21H2,1H3,(H,38,46)/t29?,30-/m1/s1.

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

[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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 805.56 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)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 143294666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).