1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H35F2N5O5 — CID 167331643

IUPAC1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C[C@H]2CCNC2=O)C(N)=O)C1C(N)=O
InChIInChI=1S/C23H35F2N5O5/c1-21(2,3)13(29-19(34)15(24)25)20(35)30-9-12-22(4,5)23(12,14(30)17(27)32)11(16(26)31)8-10-6-7-28-18(10)33/h10-15H,6-9H2,1-5H3,(H2,26,31)(H2,27,32)(H,28,33)(H,29,34)/t10-,11+,12?,13-,14?,23?/m1/s1
InChIKeyJPPQOLMDNMAQHU-ZQAFQOLNSA-N
MW499.56 g/mol
LogP-0.25
Rot. Bonds8

About 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167331643) has the molecular formula C23H35F2N5O5 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167331643
Molecular FormulaC23H35F2N5O5
Molecular Weight499.56 g/mol
Exact Mass499.26
IUPAC Name1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C[C@H]2CCNC2=O)C(N)=O)C1C(N)=O
InChIInChI=1S/C23H35F2N5O5/c1-21(2,3)13(29-19(34)15(24)25)20(35)30-9-12-22(4,5)23(12,14(30)17(27)32)11(16(26)31)8-10-6-7-28-18(10)33/h10-15H,6-9H2,1-5H3,(H2,26,31)(H2,27,32)(H,28,33)(H,29,34)/t10-,11+,12?,13-,14?,23?/m1/s1
InChIKeyJPPQOLMDNMAQHU-ZQAFQOLNSA-N
XLogP-0.25
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167331643) is 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](C[C@H]2CCNC2=O)C(N)=O)C1C(N)=O.
What is the InChIKey of 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JPPQOLMDNMAQHU-ZQAFQOLNSA-N. The full InChI is InChI=1S/C23H35F2N5O5/c1-21(2,3)13(29-19(34)15(24)25)20(35)30-9-12-22(4,5)23(12,14(30)17(27)32)11(16(26)31)8-10-6-7-28-18(10)33/h10-15H,6-9H2,1-5H3,(H2,26,31)(H2,27,32)(H,28,33)(H,29,34)/t10-,11+,12?,13-,14?,23?/m1/s1.
What are the key properties of 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 499.56 g/mol, XLogP of -0.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167331643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).