[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid

C24H24F2N2O4 — CID 68898522

IUPAC[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
SMILESO=C(O)N(CCO)[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIInChI=1S/C24H24F2N2O4/c25-18-8-9-20(26)19(13-18)17-12-21(15-4-2-1-3-5-15)28(14-17)23(30)22(16-6-7-16)27(10-11-29)24(31)32/h1-5,8-9,12-13,16,21-22,29H,6-7,10-11,14H2,(H,31,32)/t21-,22-/m0/s1
InChIKeyHOLUVLIWFJZGPC-VXKWHMMOSA-N
MW442.46 g/mol
LogP3.68
Rot. Bonds7

About [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid

[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid (PubChem CID 68898522) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
PubChem CID68898522
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid
SMILESO=C(O)N(CCO)[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1
InChIInChI=1S/C24H24F2N2O4/c25-18-8-9-20(26)19(13-18)17-12-21(15-4-2-1-3-5-15)28(14-17)23(30)22(16-6-7-16)27(10-11-29)24(31)32/h1-5,8-9,12-13,16,21-22,29H,6-7,10-11,14H2,(H,31,32)/t21-,22-/m0/s1
InChIKeyHOLUVLIWFJZGPC-VXKWHMMOSA-N
XLogP3.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-[2-(dimethylamino)ethyl]carbamic acid
CID 68899391
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N,N-diethylacetamide
CID 58641164
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
(2S)-2-cyclopropyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]ethanone
CID 68897835
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
CID 91593238

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid?
The IUPAC name of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid (CID 68898522) is [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid.
What is the SMILES notation for [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid?
The canonical SMILES for [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid is O=C(O)N(CCO)[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1.
What is the InChIKey of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid?
The InChIKey is HOLUVLIWFJZGPC-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c25-18-8-9-20(26)19(13-18)17-12-21(15-4-2-1-3-5-15)28(14-17)23(30)22(16-6-7-16)27(10-11-29)24(31)32/h1-5,8-9,12-13,16,21-22,29H,6-7,10-11,14H2,(H,31,32)/t21-,22-/m0/s1.
What are the key properties of [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid?
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid has a molecular weight of 442.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-(2-hydroxyethyl)carbamic acid is sourced from PubChem (CID 68898522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).