(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

C27H36N6O4 — CID 169193890

About (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

(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 (PubChem CID 169193890) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 169193890
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: (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
• SMILES: CC(C)(C)[C@H](NC1COC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C
• InChI: InChI=1S/C27H36N6O4/c1-26(2,3)22(30-15-12-37-13-15)25(36)33-11-17-18(27(17,4)5)21(33)24(35)31-20(23(28)34)19-16-9-7-6-8-14(16)10-29-32-19/h6-10,15,17-18,20-22,30H,11-13H2,1-5H3,(H2,28,34)(H,31,35)/t17-,18-,20?,21-,22+/m0/s1
• InChIKey: NDSRXNWRRAJRNC-ANYOBKOBSA-N
• XLogP: 1.16
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)[C@H](NC1COC1)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-[(2S)-3,3-dimethyl-2-(oxetan-3-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NDSRXNWRRAJRNC-ANYOBKOBSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-26(2,3)22(30-15-12-37-13-15)25(36)33-11-17-18(27(17,4)5)21(33)24(35)31-20(23(28)34)19-16-9-7-6-8-14(16)10-29-32-19/h6-10,15,17-18,20-22,30H,11-13H2,1-5H3,(H2,28,34)(H,31,35)/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-[(2S)-3,3-dimethyl-2-(oxetan-3-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(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 has a molecular weight of 508.62 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2S)-3,3-dimethyl-2-(oxetan-3-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169193890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).