(2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide

C33H43ClN6O5S — CID 24772245

About (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide

(2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide (PubChem CID 24772245) has the molecular formula C33H43ClN6O5S and a molecular weight of 671.26 g/mol. Its IUPAC name is (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 24772245
• Molecular Formula: C33H43ClN6O5S
• Molecular Weight: 671.26 g/mol
• Exact Mass: 670.27
• IUPAC Name: (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C33H43ClN6O5S/c1-8-11-22(26(41)29-37-21-12-9-10-13-24(21)46-29)36-28(42)23-16-20(45-25-15-14-19(34)17-35-25)18-40(23)30(43)27(32(2,3)4)38-31(44)39-33(5,6)7/h9-10,12-15,17,20,22-23,27H,8,11,16,18H2,1-7H3,(H,36,42)(H2,38,39,44)/t20-,22?,23-,27+/m1/s1
• InChIKey: WQQWEXNGHFTCDR-UUSASMOCSA-N
• XLogP: 5.37
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.26
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide (CID 24772245) is (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@H]1C[C@@H](Oc2ccc(Cl)cn2)CN1C(=O)[C@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is WQQWEXNGHFTCDR-UUSASMOCSA-N. The full InChI is InChI=1S/C33H43ClN6O5S/c1-8-11-22(26(41)29-37-21-12-9-10-13-24(21)46-29)36-28(42)23-16-20(45-25-15-14-19(34)17-35-25)18-40(23)30(43)27(32(2,3)4)38-31(44)39-33(5,6)7/h9-10,12-15,17,20,22-23,27H,8,11,16,18H2,1-7H3,(H,36,42)(H2,38,39,44)/t20-,22?,23-,27+/m1/s1.

What are the key properties of (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide?

(2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 671.26 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24772245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).