tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

C25H32N4O5S — CID 11813081

IUPACtert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C25H32N4O5S/c1-14-20-17(29(21(14)30)23-26-16-9-8-15(33-5)13-19(16)35-23)10-12-28(20)22(31)18-7-6-11-27(18)24(32)34-25(2,3)4/h8-9,13-14,17-18,20H,6-7,10-12H2,1-5H3/t14-,17-,18-,20+/m0/s1
InChIKeyBSDCRLJESZTYKV-PRIDNEQBSA-N
MW500.62 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 11813081) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID11813081
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Nametert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)sc2c1
InChIInChI=1S/C25H32N4O5S/c1-14-20-17(29(21(14)30)23-26-16-9-8-15(33-5)13-19(16)35-23)10-12-28(20)22(31)18-7-6-11-27(18)24(32)34-25(2,3)4/h8-9,13-14,17-18,20H,6-7,10-12H2,1-5H3/t14-,17-,18-,20+/m0/s1
InChIKeyBSDCRLJESZTYKV-PRIDNEQBSA-N
XLogP3.66
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (CID 11813081) is tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)sc2c1.
What is the InChIKey of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is BSDCRLJESZTYKV-PRIDNEQBSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-14-20-17(29(21(14)30)23-26-16-9-8-15(33-5)13-19(16)35-23)10-12-28(20)22(31)18-7-6-11-27(18)24(32)34-25(2,3)4/h8-9,13-14,17-18,20H,6-7,10-12H2,1-5H3/t14-,17-,18-,20+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 500.62 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11813081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).