(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H30F3N5O5 — CID 169193438

IUPAC(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1Oc3ccccc3NC1=O)C2(C)C
InChIInChI=1S/C26H30F3N5O5/c1-12(2)19(33-24(38)26(27,28)29)23(37)34-11-14-18(25(14,3)4)20(34)22(36)31-13(10-30)9-17-21(35)32-15-7-5-6-8-16(15)39-17/h5-8,12-14,17-20H,9,11H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)/t13?,14-,17?,18-,19-,20-/m0/s1
InChIKeyMBGAHDYCTBYNLJ-PDEUDZCNSA-N
MW549.55 g/mol
LogP1.97
Rot. Bonds7

About (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169193438) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169193438
Molecular FormulaC26H30F3N5O5
Molecular Weight549.55 g/mol
Exact Mass549.22
IUPAC Name(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1Oc3ccccc3NC1=O)C2(C)C
InChIInChI=1S/C26H30F3N5O5/c1-12(2)19(33-24(38)26(27,28)29)23(37)34-11-14-18(25(14,3)4)20(34)22(36)31-13(10-30)9-17-21(35)32-15-7-5-6-8-16(15)39-17/h5-8,12-14,17-20H,9,11H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)/t13?,14-,17?,18-,19-,20-/m0/s1
InChIKeyMBGAHDYCTBYNLJ-PDEUDZCNSA-N
XLogP1.97
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169193438) is (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)CC1Oc3ccccc3NC1=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is MBGAHDYCTBYNLJ-PDEUDZCNSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c1-12(2)19(33-24(38)26(27,28)29)23(37)34-11-14-18(25(14,3)4)20(34)22(36)31-13(10-30)9-17-21(35)32-15-7-5-6-8-16(15)39-17/h5-8,12-14,17-20H,9,11H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)/t13?,14-,17?,18-,19-,20-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyano-2-(3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).