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

C29H32N6O5S — CID 511121

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C29H32N6O5S/c1-16(2)18-6-8-19(9-7-18)30-28(38)32-13-4-5-23(32)27(37)33-14-12-22-25(33)17(3)26(36)34(22)29-31-21-11-10-20(35(39)40)15-24(21)41-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,30,38)/t17-,22-,23-,25+/m0/s1
InChIKeyGLQOZKCGEADOJJ-XVYJZYCRSA-N
MW576.68 g/mol
LogP4.98
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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 511121) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID511121
Molecular FormulaC29H32N6O5S
Molecular Weight576.68 g/mol
Exact Mass576.22
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C29H32N6O5S/c1-16(2)18-6-8-19(9-7-18)30-28(38)32-13-4-5-23(32)27(37)33-14-12-22-25(33)17(3)26(36)34(22)29-31-21-11-10-20(35(39)40)15-24(21)41-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,30,38)/t17-,22-,23-,25+/m0/s1
InChIKeyGLQOZKCGEADOJJ-XVYJZYCRSA-N
XLogP4.98
TPSA128.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 511121) is (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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 GLQOZKCGEADOJJ-XVYJZYCRSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-16(2)18-6-8-19(9-7-18)30-28(38)32-13-4-5-23(32)27(37)33-14-12-22-25(33)17(3)26(36)34(22)29-31-21-11-10-20(35(39)40)15-24(21)41-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,30,38)/t17-,22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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 576.68 g/mol, XLogP of 4.98, 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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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 511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).