(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H52N6O7 — CID 58766858

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766858) has the molecular formula C37H52N6O7 and a molecular weight of 692.86 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766858
• Molecular Formula: C37H52N6O7
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.39
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)CN1C(=O)c2ccncc2C1=O
• InChI: InChI=1S/C37H52N6O7/c1-35(2,3)20(17-43-32(48)21-12-13-39-16-22(21)33(43)49)15-25(44)41-29(36(4,5)6)34(50)42-18-23-26(37(23,7)8)27(42)31(47)40-24(28(45)30(38)46)14-19-10-9-11-19/h12-13,16,19-20,23-24,26-27,29H,9-11,14-15,17-18H2,1-8H3,(H2,38,46)(H,40,47)(H,41,44)/t20-,23+,24?,26+,27+,29-/m1/s1
• InChIKey: YACXQRUYBLCFTD-FESSDOQISA-N
• XLogP: 2.47
• TPSA: 188.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766858) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)CN1C(=O)c2ccncc2C1=O.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YACXQRUYBLCFTD-FESSDOQISA-N. The full InChI is InChI=1S/C37H52N6O7/c1-35(2,3)20(17-43-32(48)21-12-13-39-16-22(21)33(43)49)15-25(44)41-29(36(4,5)6)34(50)42-18-23-26(37(23,7)8)27(42)31(47)40-24(28(45)30(38)46)14-19-10-9-11-19/h12-13,16,19-20,23-24,26-27,29H,9-11,14-15,17-18H2,1-8H3,(H2,38,46)(H,40,47)(H,41,44)/t20-,23+,24?,26+,27+,29-/m1/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 692.86 g/mol, XLogP of 2.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).