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

C30H32N6O6S — CID 6481326

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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)N3C(=O)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C30H32N6O6S/c1-16(2)18-6-8-19(9-7-18)31-30(40)33-13-4-5-23(33)28(38)34-14-12-22-25(34)17(3)27(37)35(22)29(39)26-32-21-11-10-20(36(41)42)15-24(21)43-26/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,40)/t17-,22-,23-,25+/m0/s1
InChIKeyQDOBCJCNOUJPCU-XVYJZYCRSA-N
MW604.69 g/mol
LogP4.61
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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-benzothiazole-2-carbonyl)-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 6481326) has the molecular formula C30H32N6O6S and a molecular weight of 604.69 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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-benzothiazole-2-carbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID6481326
Molecular FormulaC30H32N6O6S
Molecular Weight604.69 g/mol
Exact Mass604.21
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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)N3C(=O)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C30H32N6O6S/c1-16(2)18-6-8-19(9-7-18)31-30(40)33-13-4-5-23(33)28(38)34-14-12-22-25(34)17(3)27(37)35(22)29(39)26-32-21-11-10-20(36(41)42)15-24(21)43-26/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,40)/t17-,22-,23-,25+/m0/s1
InChIKeyQDOBCJCNOUJPCU-XVYJZYCRSA-N
XLogP4.61
TPSA146.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-benzothiazole-2-carbonyl)-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-benzothiazole-2-carbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481326) is (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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-benzothiazole-2-carbonyl)-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-benzothiazole-2-carbonyl)-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)N3C(=O)c2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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 QDOBCJCNOUJPCU-XVYJZYCRSA-N. The full InChI is InChI=1S/C30H32N6O6S/c1-16(2)18-6-8-19(9-7-18)31-30(40)33-13-4-5-23(33)28(38)34-14-12-22-25(34)17(3)27(37)35(22)29(39)26-32-21-11-10-20(36(41)42)15-24(21)43-26/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,40)/t17-,22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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-benzothiazole-2-carbonyl)-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 604.69 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-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 6481326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).