(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

C28H36N6O4 — CID 170166583

IUPAC(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
SMILESCC(C)(C)C(NC(=O)C1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C
InChIInChI=1S/C28H36N6O4/c1-27(2,3)22(32-24(36)14-10-11-14)26(38)34-13-17-18(28(17,4)5)21(34)25(37)31-20(23(29)35)19-16-9-7-6-8-15(16)12-30-33-19/h6-9,12,14,17-18,20-22H,10-11,13H2,1-5H3,(H2,29,35)(H,31,37)(H,32,36)/t17-,18-,20?,21-,22?/m0/s1
InChIKeyZAFBZBYXFPCTAB-HNBVJYGRSA-N
MW520.63 g/mol
LogP1.70
Rot. Bonds7

About (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

(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 (PubChem CID 170166583) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170166583
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name(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
SMILESCC(C)(C)C(NC(=O)C1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C
InChIInChI=1S/C28H36N6O4/c1-27(2,3)22(32-24(36)14-10-11-14)26(38)34-13-17-18(28(17,4)5)21(34)25(37)31-20(23(29)35)19-16-9-7-6-8-15(16)12-30-33-19/h6-9,12,14,17-18,20-22H,10-11,13H2,1-5H3,(H2,29,35)(H,31,37)(H,32,36)/t17-,18-,20?,21-,22?/m0/s1
InChIKeyZAFBZBYXFPCTAB-HNBVJYGRSA-N
XLogP1.70
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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)-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-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167421
(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
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-(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-[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-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193702
(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
(1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194418
(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162442846

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(NC(=O)C1CC1)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-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is ZAFBZBYXFPCTAB-HNBVJYGRSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-27(2,3)22(32-24(36)14-10-11-14)26(38)34-13-17-18(28(17,4)5)21(34)25(37)31-20(23(29)35)19-16-9-7-6-8-15(16)12-30-33-19/h6-9,12,14,17-18,20-22H,10-11,13H2,1-5H3,(H2,29,35)(H,31,37)(H,32,36)/t17-,18-,20?,21-,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.63 g/mol, XLogP of 1.70, 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-(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 is sourced from PubChem (CID 170166583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).