(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H50Cl2N6O6 — CID 143357483

About (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143357483) has the molecular formula C35H50Cl2N6O6 and a molecular weight of 721.73 g/mol. Its IUPAC name is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143357483
• Molecular Formula: C35H50Cl2N6O6
• Molecular Weight: 721.73 g/mol
• Exact Mass: 720.32
• IUPAC Name: (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1C=CC2=C(C1)CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]3[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C3(Cl)Cl)C(C)(C)C)C(C)(C)C)C2
• InChI: InChI=1S/C35H50Cl2N6O6/c1-17-8-11-19-14-42(15-20(19)12-17)30(47)26(33(2,3)4)40-32(49)41-27(34(5,6)7)31(48)43-16-21-23(35(21,36)37)24(43)29(46)39-22(13-18-9-10-18)25(44)28(38)45/h8,11,17-18,21-24,26-27H,9-10,12-16H2,1-7H3,(H2,38,45)(H,39,46)(H2,40,41,49)/t17?,21-,22?,23-,24-,26+,27+/m0/s1
• InChIKey: ASFUUHIGMXICAN-KOAIJMRISA-N
• XLogP: 2.82
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143357483) is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1C=CC2=C(C1)CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]3[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C3(Cl)Cl)C(C)(C)C)C(C)(C)C)C2.

What is the InChIKey of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ASFUUHIGMXICAN-KOAIJMRISA-N. The full InChI is InChI=1S/C35H50Cl2N6O6/c1-17-8-11-19-14-42(15-20(19)12-17)30(47)26(33(2,3)4)40-32(49)41-27(34(5,6)7)31(48)43-16-21-23(35(21,36)37)24(43)29(46)39-22(13-18-9-10-18)25(44)28(38)45/h8,11,17-18,21-24,26-27H,9-10,12-16H2,1-7H3,(H2,38,45)(H,39,46)(H2,40,41,49)/t17?,21-,22?,23-,24-,26+,27+/m0/s1.

What are the key properties of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 721.73 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,3,4,5-tetrahydroisoindol-2-yl)-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143357483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).