1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one

C49H46Br2N2O5 — CID 141475123

IUPAC1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(C(C(=O)C(c2ccc(OC)cc2)[C@H]2[C@H](c3ccccc3)C[C@@H](O)N2c2ccc(Br)cc2)[C@H]2[C@H](c3ccccc3)C[C@@H](O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C49H46Br2N2O5/c1-57-39-25-13-33(14-26-39)45(47-41(31-9-5-3-6-10-31)29-43(54)52(47)37-21-17-35(50)18-22-37)49(56)46(34-15-27-40(58-2)28-16-34)48-42(32-11-7-4-8-12-32)30-44(55)53(48)38-23-19-36(51)20-24-38/h3-28,41-48,54-55H,29-30H2,1-2H3/t41-,42-,43+,44+,45?,46?,47+,48+/m0/s1
InChIKeyPTOZKORSVVGVRR-NXEUNAMXSA-N
MW902.72 g/mol
LogP10.43
Rot. Bonds12

About 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one

1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one (PubChem CID 141475123) has the molecular formula C49H46Br2N2O5 and a molecular weight of 902.72 g/mol. Its IUPAC name is 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one
PubChem CID141475123
Molecular FormulaC49H46Br2N2O5
Molecular Weight902.72 g/mol
Exact Mass900.18
IUPAC Name1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(C(C(=O)C(c2ccc(OC)cc2)[C@H]2[C@H](c3ccccc3)C[C@@H](O)N2c2ccc(Br)cc2)[C@H]2[C@H](c3ccccc3)C[C@@H](O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C49H46Br2N2O5/c1-57-39-25-13-33(14-26-39)45(47-41(31-9-5-3-6-10-31)29-43(54)52(47)37-21-17-35(50)18-22-37)49(56)46(34-15-27-40(58-2)28-16-34)48-42(32-11-7-4-8-12-32)30-44(55)53(48)38-23-19-36(51)20-24-38/h3-28,41-48,54-55H,29-30H2,1-2H3/t41-,42-,43+,44+,45?,46?,47+,48+/m0/s1
InChIKeyPTOZKORSVVGVRR-NXEUNAMXSA-N
XLogP10.43
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.72
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one?
The IUPAC name of 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one (CID 141475123) is 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one is COc1ccc(C(C(=O)C(c2ccc(OC)cc2)[C@H]2[C@H](c3ccccc3)C[C@@H](O)N2c2ccc(Br)cc2)[C@H]2[C@H](c3ccccc3)C[C@@H](O)N2c2ccc(Br)cc2)cc1.
What is the InChIKey of 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one?
The InChIKey is PTOZKORSVVGVRR-NXEUNAMXSA-N. The full InChI is InChI=1S/C49H46Br2N2O5/c1-57-39-25-13-33(14-26-39)45(47-41(31-9-5-3-6-10-31)29-43(54)52(47)37-21-17-35(50)18-22-37)49(56)46(34-15-27-40(58-2)28-16-34)48-42(32-11-7-4-8-12-32)30-44(55)53(48)38-23-19-36(51)20-24-38/h3-28,41-48,54-55H,29-30H2,1-2H3/t41-,42-,43+,44+,45?,46?,47+,48+/m0/s1.
What are the key properties of 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one?
1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one has a molecular weight of 902.72 g/mol, XLogP of 10.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2R,3S,5R)-1-(4-bromophenyl)-5-hydroxy-3-phenylpyrrolidin-2-yl]-1,3-bis(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 141475123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).