3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide

C36H53N5O6 — CID 158092519

About 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide

3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide (PubChem CID 158092519) has the molecular formula C36H53N5O6 and a molecular weight of 651.85 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
• PubChem CID: 158092519
• Molecular Formula: C36H53N5O6
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.40
• IUPAC Name: 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C36H53N5O6/c1-19(2)27(29(43)21-12-14-23(15-13-21)40(8)9)38-34(47)39-31(35(3,4)5)33(46)41-18-24-26(36(24,6)7)28(41)25(42)17-22(16-20-10-11-20)30(44)32(37)45/h12-15,19-20,22,24,26-28,31H,10-11,16-18H2,1-9H3,(H2,37,45)(H2,38,39,47)/t22?,24-,26-,27-,28+,31+/m0/s1
• InChIKey: FOGXXOMWRFOMKS-ZFCIHSQZSA-N
• XLogP: 3.59
• TPSA: 158.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

The IUPAC name of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide (CID 158092519) is 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide.

What is the SMILES notation for 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

The canonical SMILES for 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1ccc(N(C)C)cc1.

What is the InChIKey of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

The InChIKey is FOGXXOMWRFOMKS-ZFCIHSQZSA-N. The full InChI is InChI=1S/C36H53N5O6/c1-19(2)27(29(43)21-12-14-23(15-13-21)40(8)9)38-34(47)39-31(35(3,4)5)33(46)41-18-24-26(36(24,6)7)28(41)25(42)17-22(16-20-10-11-20)30(44)32(37)45/h12-15,19-20,22,24,26-28,31H,10-11,16-18H2,1-9H3,(H2,37,45)(H2,38,39,47)/t22?,24-,26-,27-,28+,31+/m0/s1.

What are the key properties of 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide?

3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide has a molecular weight of 651.85 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[4-(dimethylamino)phenyl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide is sourced from PubChem (CID 158092519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).