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

C36H52N6O8S — CID 11629112

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

(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11629112) has the molecular formula C36H52N6O8S and a molecular weight of 728.91 g/mol. Its IUPAC name is (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11629112
• Molecular Formula: C36H52N6O8S
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.36
• IUPAC Name: (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2S1(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C36H52N6O8S/c1-34(2,3)24(18-42-31(46)20-14-9-10-15-23(20)51(42,49)50)39-33(48)40-28(35(4,5)6)32(47)41-17-21-25(36(21,7)8)26(41)30(45)38-22(27(43)29(37)44)16-19-12-11-13-19/h9-10,14-15,19,21-22,24-26,28H,11-13,16-18H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,48)/t21-,22?,24+,25-,26?,28+/m0/s1
• InChIKey: MJHVLSDHIDTEEE-QAERMRJDSA-N
• XLogP: 2.17
• TPSA: 205.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	2.17
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,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11629112) is (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)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,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CN1C(=O)c2ccccc2S1(=O)=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.

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

The InChIKey is MJHVLSDHIDTEEE-QAERMRJDSA-N. The full InChI is InChI=1S/C36H52N6O8S/c1-34(2,3)24(18-42-31(46)20-14-9-10-15-23(20)51(42,49)50)39-33(48)40-28(35(4,5)6)32(47)41-17-21-25(36(21,7)8)26(41)30(45)38-22(27(43)29(37)44)16-19-12-11-13-19/h9-10,14-15,19,21-22,24-26,28H,11-13,16-18H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,48)/t21-,22?,24+,25-,26?,28+/m0/s1.

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

(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 728.91 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11629112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).