(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H32F2N6O4 — CID 170167421

IUPAC(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C(NC(=O)C(C)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C
InChIInChI=1S/C26H32F2N6O4/c1-12(2)17(32-24(38)26(5,27)28)23(37)34-11-15-16(25(15,3)4)20(34)22(36)31-19(21(29)35)18-14-9-7-6-8-13(14)10-30-33-18/h6-10,12,15-17,19-20H,11H2,1-5H3,(H2,29,35)(H,31,36)(H,32,38)/t15-,16-,17?,19?,20-/m0/s1
InChIKeyQIHSDVCSRVBSDZ-FKFKMFNGSA-N
MW530.58 g/mol
LogP1.55
Rot. Bonds8

About (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170167421) has the molecular formula C26H32F2N6O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID170167421
Molecular FormulaC26H32F2N6O4
Molecular Weight530.58 g/mol
Exact Mass530.25
IUPAC Name(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)C(NC(=O)C(C)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C
InChIInChI=1S/C26H32F2N6O4/c1-12(2)17(32-24(38)26(5,27)28)23(37)34-11-15-16(25(15,3)4)20(34)22(36)31-19(21(29)35)18-14-9-7-6-8-13(14)10-30-33-18/h6-10,12,15-17,19-20H,11H2,1-5H3,(H2,29,35)(H,31,36)(H,32,38)/t15-,16-,17?,19?,20-/m0/s1
InChIKeyQIHSDVCSRVBSDZ-FKFKMFNGSA-N
XLogP1.55
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166583
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[(2S)-3,3-dimethyl-2-(oxetan-3-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193890
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-[(2-cyclopropyl-2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166661
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[3-(oxolan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167837
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170165703
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194145
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193702
tert-butyl N-[1-[(1R,2S,5S)-2-[[cyano(phthalazin-1-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170167375
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[3-ethoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194057
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194200
(3S,3aS,6aR)-N-[cyano(phthalazin-1-yl)methyl]-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 170166373
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171502464

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170167421) is (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)C(NC(=O)C(C)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is QIHSDVCSRVBSDZ-FKFKMFNGSA-N. The full InChI is InChI=1S/C26H32F2N6O4/c1-12(2)17(32-24(38)26(5,27)28)23(37)34-11-15-16(25(15,3)4)20(34)22(36)31-19(21(29)35)18-14-9-7-6-8-13(14)10-30-33-18/h6-10,12,15-17,19-20H,11H2,1-5H3,(H2,29,35)(H,31,36)(H,32,38)/t15-,16-,17?,19?,20-/m0/s1.
What are the key properties of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170167421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).