ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate

C32H37N5O5S — CID 511122

IUPACethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
InChIInChI=1S/C32H37N5O5S/c1-5-42-30(40)21-10-13-23-26(17-21)43-32(34-23)37-24-14-16-36(27(24)19(4)28(37)38)29(39)25-7-6-15-35(25)31(41)33-22-11-8-20(9-12-22)18(2)3/h8-13,17-19,24-25,27H,5-7,14-16H2,1-4H3,(H,33,41)/t19-,24-,25-,27+/m0/s1
InChIKeyJJABEABTDZJVIG-DKGXBISFSA-N
MW603.75 g/mol
LogP5.25
Rot. Bonds6

About ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 511122) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID511122
Molecular FormulaC32H37N5O5S
Molecular Weight603.75 g/mol
Exact Mass603.25
IUPAC Nameethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1
InChIInChI=1S/C32H37N5O5S/c1-5-42-30(40)21-10-13-23-26(17-21)43-32(34-23)37-24-14-16-36(27(24)19(4)28(37)38)29(39)25-7-6-15-35(25)31(41)33-22-11-8-20(9-12-22)18(2)3/h8-13,17-19,24-25,27H,5-7,14-16H2,1-4H3,(H,33,41)/t19-,24-,25-,27+/m0/s1
InChIKeyJJABEABTDZJVIG-DKGXBISFSA-N
XLogP5.25
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate (CID 511122) is ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2c1.
What is the InChIKey of ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JJABEABTDZJVIG-DKGXBISFSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-5-42-30(40)21-10-13-23-26(17-21)43-32(34-23)37-24-14-16-36(27(24)19(4)28(37)38)29(39)25-7-6-15-35(25)31(41)33-22-11-8-20(9-12-22)18(2)3/h8-13,17-19,24-25,27H,5-7,14-16H2,1-4H3,(H,33,41)/t19-,24-,25-,27+/m0/s1.
What are the key properties of ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 603.75 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,6S,6aR)-6-methyl-5-oxo-1-[(2S)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 511122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).