2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H28F2N2O4 — CID 15950258

IUPAC2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C25H28F2N2O4/c1-25(2,3)22(28-24(32)33-12-11-30)23(31)29-15-17(19-14-18(26)9-10-20(19)27)13-21(29)16-7-5-4-6-8-16/h4-10,13-14,21-22,30H,11-12,15H2,1-3H3,(H,28,32)/t21-,22+/m0/s1
InChIKeyRWUSOKGVCNRFRC-FCHUYYIVSA-N
MW458.51 g/mol
LogP4.06
Rot. Bonds6

About 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 15950258) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID15950258
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C25H28F2N2O4/c1-25(2,3)22(28-24(32)33-12-11-30)23(31)29-15-17(19-14-18(26)9-10-20(19)27)13-21(29)16-7-5-4-6-8-16/h4-10,13-14,21-22,30H,11-12,15H2,1-3H3,(H,28,32)/t21-,22+/m0/s1
InChIKeyRWUSOKGVCNRFRC-FCHUYYIVSA-N
XLogP4.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 15950258) is 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RWUSOKGVCNRFRC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-25(2,3)22(28-24(32)33-12-11-30)23(31)29-15-17(19-14-18(26)9-10-20(19)27)13-21(29)16-7-5-4-6-8-16/h4-10,13-14,21-22,30H,11-12,15H2,1-3H3,(H,28,32)/t21-,22+/m0/s1.
What are the key properties of 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 458.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl N-[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15950258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).