N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide

C26H30N4O5S — CID 169304154

About N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide

N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 169304154) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 169304154
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=C(N[C@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C1CC2(CC2)CN1C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C26H30N4O5S/c31-21(24-29-16-4-1-2-6-20(16)36-24)17(12-15-7-10-27-22(15)32)28-23(33)18-13-26(8-9-26)14-30(18)25(34)19-5-3-11-35-19/h1-2,4,6,15,17-19H,3,5,7-14H2,(H,27,32)(H,28,33)/t15-,17+,18?,19+/m0/s1
• InChIKey: PUZAXTGJWOCPEG-OVAHHPFNSA-N
• XLogP: 2.05
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide (CID 169304154) is N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide is O=C(N[C@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1)C1CC2(CC2)CN1C(=O)[C@H]1CCCO1.

What is the InChIKey of N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is PUZAXTGJWOCPEG-OVAHHPFNSA-N. The full InChI is InChI=1S/C26H30N4O5S/c31-21(24-29-16-4-1-2-6-20(16)36-24)17(12-15-7-10-27-22(15)32)28-23(33)18-13-26(8-9-26)14-30(18)25(34)19-5-3-11-35-19/h1-2,4,6,15,17-19H,3,5,7-14H2,(H,27,32)(H,28,33)/t15-,17+,18?,19+/m0/s1.

What are the key properties of N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide?

N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 169304154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).