(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid

C22H26N4O5S — CID 70082436

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)O)nc12
InChIInChI=1S/C22H26N4O5S/c1-11-6-7-15(31-3)16-18(11)32-21(23-16)26-13-8-10-25(17(13)12(2)19(26)27)20(28)14-5-4-9-24(14)22(29)30/h6-7,12-14,17H,4-5,8-10H2,1-3H3,(H,29,30)/t12-,13-,14-,17+/m0/s1
InChIKeyXMQUNWRUYABULV-AYMQEEERSA-N
MW458.54 g/mol
LogP2.71
Rot. Bonds3

About (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 70082436) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID70082436
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)O)nc12
InChIInChI=1S/C22H26N4O5S/c1-11-6-7-15(31-3)16-18(11)32-21(23-16)26-13-8-10-25(17(13)12(2)19(26)27)20(28)14-5-4-9-24(14)22(29)30/h6-7,12-14,17H,4-5,8-10H2,1-3H3,(H,29,30)/t12-,13-,14-,17+/m0/s1
InChIKeyXMQUNWRUYABULV-AYMQEEERSA-N
XLogP2.71
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 70082436) is (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid is COc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)O)nc12.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XMQUNWRUYABULV-AYMQEEERSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-11-6-7-15(31-3)16-18(11)32-21(23-16)26-13-8-10-25(17(13)12(2)19(26)27)20(28)14-5-4-9-24(14)22(29)30/h6-7,12-14,17H,4-5,8-10H2,1-3H3,(H,29,30)/t12-,13-,14-,17+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70082436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).