(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H33N5O3 — CID 167993661

IUPAC(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)c1cncc3ccccc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H33N5O3/c1-15(33)30-23(26(2,3)4)25(35)32-14-19-21(27(19,5)6)22(32)24(34)31-20(11-28)18-13-29-12-16-9-7-8-10-17(16)18/h7-10,12-13,19-23H,14H2,1-6H3,(H,30,33)(H,31,34)/t19-,20+,21-,22-,23+/m0/s1
InChIKeyFZOWFRRDCZIGIW-MFKCLSPESA-N
MW475.59 g/mol
LogP2.95
Rot. Bonds5

About (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167993661) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167993661
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)c1cncc3ccccc13)C2(C)C)C(C)(C)C
InChIInChI=1S/C27H33N5O3/c1-15(33)30-23(26(2,3)4)25(35)32-14-19-21(27(19,5)6)22(32)24(34)31-20(11-28)18-13-29-12-16-9-7-8-10-17(16)18/h7-10,12-13,19-23H,14H2,1-6H3,(H,30,33)(H,31,34)/t19-,20+,21-,22-,23+/m0/s1
InChIKeyFZOWFRRDCZIGIW-MFKCLSPESA-N
XLogP2.95
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-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)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167993661) is (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)c1cncc3ccccc13)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is FZOWFRRDCZIGIW-MFKCLSPESA-N. The full InChI is InChI=1S/C27H33N5O3/c1-15(33)30-23(26(2,3)4)25(35)32-14-19-21(27(19,5)6)22(32)24(34)31-20(11-28)18-13-29-12-16-9-7-8-10-17(16)18/h7-10,12-13,19-23H,14H2,1-6H3,(H,30,33)(H,31,34)/t19-,20+,21-,22-,23+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(S)-cyano(isoquinolin-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167993661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).