(1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H42N6O6 — CID 143361331

About (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143361331) has the molecular formula C30H42N6O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143361331
• Molecular Formula: C30H42N6O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.32
• IUPAC Name: (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C30H42N6O6/c1-7-19(26(40)35-13-16-10-8-9-11-17(16)14-35)33-28(42)34-23(29(2,3)4)27(41)36-15-18-21(30(18,5)6)22(36)25(39)32-12-20(37)24(31)38/h8-11,18-19,21-23H,7,12-15H2,1-6H3,(H2,31,38)(H,32,39)(H2,33,34,42)/t18-,19-,21-,22-,23+/m0/s1
• InChIKey: NEYMKJGZLNMMCS-UUWFGAOWSA-N
• XLogP: 0.67
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143361331) is (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NCC(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is NEYMKJGZLNMMCS-UUWFGAOWSA-N. The full InChI is InChI=1S/C30H42N6O6/c1-7-19(26(40)35-13-16-10-8-9-11-17(16)14-35)33-28(42)34-23(29(2,3)4)27(41)36-15-18-21(30(18,5)6)22(36)25(39)32-12-20(37)24(31)38/h8-11,18-19,21-23H,7,12-15H2,1-6H3,(H2,31,38)(H,32,39)(H2,33,34,42)/t18-,19-,21-,22-,23+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(3-amino-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143361331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).