(1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H32F3N5O5 — CID 170701839

IUPAC(1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1=CCNC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C23H32F3N5O5/c1-21(2,3)15(30-20(36)23(24,25)26)19(35)31-9-11-13(22(11,4)5)14(31)18(34)29-12(16(27)32)8-10-6-7-28-17(10)33/h6,11-15H,7-9H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,36)/t11-,12?,13-,14-,15+/m0/s1
InChIKeyJTGOZTUDZNGGEN-AILVEWFUSA-N
MW515.53 g/mol
LogP-0.02
Rot. Bonds7

About (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170701839) has the molecular formula C23H32F3N5O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170701839
Molecular FormulaC23H32F3N5O5
Molecular Weight515.53 g/mol
Exact Mass515.24
IUPAC Name(1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1=CCNC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C23H32F3N5O5/c1-21(2,3)15(30-20(36)23(24,25)26)19(35)31-9-11-13(22(11,4)5)14(31)18(34)29-12(16(27)32)8-10-6-7-28-17(10)33/h6,11-15H,7-9H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,36)/t11-,12?,13-,14-,15+/m0/s1
InChIKeyJTGOZTUDZNGGEN-AILVEWFUSA-N
XLogP-0.02
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170701839) is (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1=CCNC1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is JTGOZTUDZNGGEN-AILVEWFUSA-N. The full InChI is InChI=1S/C23H32F3N5O5/c1-21(2,3)15(30-20(36)23(24,25)26)19(35)31-9-11-13(22(11,4)5)14(31)18(34)29-12(16(27)32)8-10-6-7-28-17(10)33/h6,11-15H,7-9H2,1-5H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,36)/t11-,12?,13-,14-,15+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 515.53 g/mol, XLogP of -0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-amino-1-oxo-3-(5-oxo-1,2-dihydropyrrol-4-yl)propan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170701839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).