N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C29H39N5O6S2 — CID 172875310

About N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 172875310) has the molecular formula C29H39N5O6S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 172875310
• Molecular Formula: C29H39N5O6S2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.23
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
• InChI: InChI=1S/C29H39N5O6S2/c1-28(2,3)23(33-42(6,39)40)27(38)34-14-16-20(29(16,4)5)21(34)25(37)31-18(13-15-11-12-30-24(15)36)22(35)26-32-17-9-7-8-10-19(17)41-26/h7-10,15-16,18,20-21,23,33H,11-14H2,1-6H3,(H,30,36)(H,31,37)
• InChIKey: BLEQBWYJEGYQCM-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 172875310) is N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BLEQBWYJEGYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6S2/c1-28(2,3)23(33-42(6,39)40)27(38)34-14-16-20(29(16,4)5)21(34)25(37)31-18(13-15-11-12-30-24(15)36)22(35)26-32-17-9-7-8-10-19(17)41-26/h7-10,15-16,18,20-21,23,33H,11-14H2,1-6H3,(H,30,36)(H,31,37).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 617.79 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-[2-(methanesulfonamido)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 172875310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).