(1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H48N6O7S2 — CID 71211325

About (1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 71211325) has the molecular formula C30H48N6O7S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 71211325
• Molecular Formula: C30H48N6O7S2
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.30
• IUPAC Name: (1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C30H48N6O7S2/c1-16(22(37)24(31)38)32-25(39)21-20-17(30(20,8)9)14-36(21)26(40)23(29(5,6)7)34-27(41)33-18(28(2,3)4)15-35(10)45(42,43)19-12-11-13-44-19/h11-13,16-18,20-21,23H,14-15H2,1-10H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t16?,17-,18+,20-,21-,23+/m0/s1
• InChIKey: WHQSXAMGTWHAOA-YSLGGAFPSA-N
• XLogP: 1.54
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 71211325) is (1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-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-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cccs1)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

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

The InChIKey is WHQSXAMGTWHAOA-YSLGGAFPSA-N. The full InChI is InChI=1S/C30H48N6O7S2/c1-16(22(37)24(31)38)32-25(39)21-20-17(30(20,8)9)14-36(21)26(40)23(29(5,6)7)34-27(41)33-18(28(2,3)4)15-35(10)45(42,43)19-12-11-13-44-19/h11-13,16-18,20-21,23H,14-15H2,1-10H3,(H2,31,38)(H,32,39)(H2,33,34,41)/t16?,17-,18+,20-,21-,23+/m0/s1.

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

(1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 668.88 g/mol, XLogP of 1.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 71211325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).