bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate

C35H36FN3O9 — CID 58167921

IUPACbis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
SMILESCc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OCCO)C(=O)OCCO)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C35H36FN3O9/c1-22-3-2-4-23(15-22)16-26(42)17-24-5-6-27(19-29(24)36)48-28-9-10-37-32(20-28)31-18-25(21-38-31)34(44)39-30(35(45)47-14-12-41)7-8-33(43)46-13-11-40/h2-6,9-10,15,18-21,30,38,40-41H,7-8,11-14,16-17H2,1H3,(H,39,44)/t30-/m0/s1
InChIKeyZRVSHEXCNCYQMY-PMERELPUSA-N
MW661.68 g/mol
LogP3.62
Rot. Bonds17

About bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate

bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate (PubChem CID 58167921) has the molecular formula C35H36FN3O9 and a molecular weight of 661.68 g/mol. Its IUPAC name is bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namebis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
PubChem CID58167921
Molecular FormulaC35H36FN3O9
Molecular Weight661.68 g/mol
Exact Mass661.24
IUPAC Namebis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
SMILESCc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OCCO)C(=O)OCCO)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C35H36FN3O9/c1-22-3-2-4-23(15-22)16-26(42)17-24-5-6-27(19-29(24)36)48-28-9-10-37-32(20-28)31-18-25(21-38-31)34(44)39-30(35(45)47-14-12-41)7-8-33(43)46-13-11-40/h2-6,9-10,15,18-21,30,38,40-41H,7-8,11-14,16-17H2,1H3,(H,39,44)/t30-/m0/s1
InChIKeyZRVSHEXCNCYQMY-PMERELPUSA-N
XLogP3.62
TPSA177.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.68
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate?
The IUPAC name of bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate (CID 58167921) is bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate.
What is the SMILES notation for bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate?
The canonical SMILES for bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate is Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N[C@@H](CCC(=O)OCCO)C(=O)OCCO)c[nH]4)c3)cc2F)c1.
What is the InChIKey of bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate?
The InChIKey is ZRVSHEXCNCYQMY-PMERELPUSA-N. The full InChI is InChI=1S/C35H36FN3O9/c1-22-3-2-4-23(15-22)16-26(42)17-24-5-6-27(19-29(24)36)48-28-9-10-37-32(20-28)31-18-25(21-38-31)34(44)39-30(35(45)47-14-12-41)7-8-33(43)46-13-11-40/h2-6,9-10,15,18-21,30,38,40-41H,7-8,11-14,16-17H2,1H3,(H,39,44)/t30-/m0/s1.
What are the key properties of bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate?
bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate has a molecular weight of 661.68 g/mol, XLogP of 3.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl) (2S)-2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate is sourced from PubChem (CID 58167921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).