(2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

C39H44F2N8O5 — CID 158508011

IUPAC(2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc(N)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2CC1CCC(F)(F)CC1
InChIInChI=1S/C23H26F2N4O2.C16H18N4O3/c1-13-21(14(2)31-28-13)16-3-5-19-18(11-16)27-22(17-4-6-20(30)26-17)29(19)12-15-7-9-23(24,25)10-8-15;1-8-15(9(2)23-20-8)10-3-4-11(17)13(7-10)19-16(22)12-5-6-14(21)18-12/h3,5,11,15,17H,4,6-10,12H2,1-2H3,(H,26,30);3-4,7,12H,5-6,17H2,1-2H3,(H,18,21)(H,19,22)/t17-;12-/m00/s1
InChIKeyHKRSRCPRCVBPIE-XVVSVBONSA-N
MW742.83 g/mol
LogP6.84
Rot. Bonds7

About (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

(2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 158508011) has the molecular formula C39H44F2N8O5 and a molecular weight of 742.83 g/mol. Its IUPAC name is (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID158508011
Molecular FormulaC39H44F2N8O5
Molecular Weight742.83 g/mol
Exact Mass742.34
IUPAC Name(2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc(N)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2CC1CCC(F)(F)CC1
InChIInChI=1S/C23H26F2N4O2.C16H18N4O3/c1-13-21(14(2)31-28-13)16-3-5-19-18(11-16)27-22(17-4-6-20(30)26-17)29(19)12-15-7-9-23(24,25)10-8-15;1-8-15(9(2)23-20-8)10-3-4-11(17)13(7-10)19-16(22)12-5-6-14(21)18-12/h3,5,11,15,17H,4,6-10,12H2,1-2H3,(H,26,30);3-4,7,12H,5-6,17H2,1-2H3,(H,18,21)(H,19,22)/t17-;12-/m00/s1
InChIKeyHKRSRCPRCVBPIE-XVVSVBONSA-N
XLogP6.84
TPSA183.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 158508011) is (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc(N)c(NC(=O)[C@@H]2CCC(=O)N2)c1.Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1)n2CC1CCC(F)(F)CC1.
What is the InChIKey of (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is HKRSRCPRCVBPIE-XVVSVBONSA-N. The full InChI is InChI=1S/C23H26F2N4O2.C16H18N4O3/c1-13-21(14(2)31-28-13)16-3-5-19-18(11-16)27-22(17-4-6-20(30)26-17)29(19)12-15-7-9-23(24,25)10-8-15;1-8-15(9(2)23-20-8)10-3-4-11(17)13(7-10)19-16(22)12-5-6-14(21)18-12/h3,5,11,15,17H,4,6-10,12H2,1-2H3,(H,26,30);3-4,7,12H,5-6,17H2,1-2H3,(H,18,21)(H,19,22)/t17-;12-/m00/s1.
What are the key properties of (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
(2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 742.83 g/mol, XLogP of 6.84, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-oxopyrrolidine-2-carboxamide;(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 158508011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).