(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

C31H35N5O5S — CID 6481321

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc2sc(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
InChIInChI=1S/C31H35N5O5S/c1-17(2)19-10-12-20(13-11-19)32-31(40)34-15-6-7-22(34)29(38)35-16-14-21-26(35)18(3)28(37)36(21)30(39)27-33-25-23(41-4)8-5-9-24(25)42-27/h5,8-13,17-18,21-22,26H,6-7,14-16H2,1-4H3,(H,32,40)/t18-,21-,22-,26+/m0/s1
InChIKeyNXDJFDVBXPLWOM-HPSBNLBRSA-N
MW589.72 g/mol
LogP4.71
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 6481321) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID6481321
Molecular FormulaC31H35N5O5S
Molecular Weight589.72 g/mol
Exact Mass589.24
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cccc2sc(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
InChIInChI=1S/C31H35N5O5S/c1-17(2)19-10-12-20(13-11-19)32-31(40)34-15-6-7-22(34)29(38)35-16-14-21-26(35)18(3)28(37)36(21)30(39)27-33-25-23(41-4)8-5-9-24(25)42-27/h5,8-13,17-18,21-22,26H,6-7,14-16H2,1-4H3,(H,32,40)/t18-,21-,22-,26+/m0/s1
InChIKeyNXDJFDVBXPLWOM-HPSBNLBRSA-N
XLogP4.71
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481321) is (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is COc1cccc2sc(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is NXDJFDVBXPLWOM-HPSBNLBRSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-17(2)19-10-12-20(13-11-19)32-31(40)34-15-6-7-22(34)29(38)35-16-14-21-26(35)18(3)28(37)36(21)30(39)27-33-25-23(41-4)8-5-9-24(25)42-27/h5,8-13,17-18,21-22,26H,6-7,14-16H2,1-4H3,(H,32,40)/t18-,21-,22-,26+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 6481321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).