(2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide

C33H48N6O6S — CID 171362405

About (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide (PubChem CID 171362405) has the molecular formula C33H48N6O6S and a molecular weight of 656.85 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide
• PubChem CID: 171362405
• Molecular Formula: C33H48N6O6S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.34
• IUPAC Name: (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide
• SMILES: CCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C33H48N6O6S/c1-8-15-45-20-17-23(39(18-20)30(43)26(32(2,3)4)37-31(44)38-33(5,6)7)28(42)35-22(16-19-13-14-34-27(19)41)25(40)29-36-21-11-9-10-12-24(21)46-29/h9-12,19-20,22-23,26H,8,13-18H2,1-7H3,(H,34,41)(H,35,42)(H2,37,38,44)/t19-,20+,22-,23-,26+/m0/s1
• InChIKey: VSHVGJMNCNLONR-UZNVXDDXSA-N
• XLogP: 3.40
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide (CID 171362405) is (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide is CCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide?

The InChIKey is VSHVGJMNCNLONR-UZNVXDDXSA-N. The full InChI is InChI=1S/C33H48N6O6S/c1-8-15-45-20-17-23(39(18-20)30(43)26(32(2,3)4)37-31(44)38-33(5,6)7)28(42)35-22(16-19-13-14-34-27(19)41)25(40)29-36-21-11-9-10-12-24(21)46-29/h9-12,19-20,22-23,26H,8,13-18H2,1-7H3,(H,34,41)(H,35,42)(H2,37,38,44)/t19-,20+,22-,23-,26+/m0/s1.

What are the key properties of (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide has a molecular weight of 656.85 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 171362405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).