(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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

C21H24N4O5S — CID 70082519

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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
SMILESCOc1ccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)O)nc2c1
InChIInChI=1S/C21H24N4O5S/c1-11-17-14(7-9-24(17)19(27)15-4-3-8-23(15)21(28)29)25(18(11)26)20-22-13-10-12(30-2)5-6-16(13)31-20/h5-6,10-11,14-15,17H,3-4,7-9H2,1-2H3,(H,28,29)/t11-,14-,15-,17+/m0/s1
InChIKeySISZJHDHTRMHCH-JIRONKKISA-N
MW444.51 g/mol
LogP2.40
Rot. Bonds3

About (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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-(5-methoxy-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 70082519) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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-(5-methoxy-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 CID70082519
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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
SMILESCOc1ccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)O)nc2c1
InChIInChI=1S/C21H24N4O5S/c1-11-17-14(7-9-24(17)19(27)15-4-3-8-23(15)21(28)29)25(18(11)26)20-22-13-10-12(30-2)5-6-16(13)31-20/h5-6,10-11,14-15,17H,3-4,7-9H2,1-2H3,(H,28,29)/t11-,14-,15-,17+/m0/s1
InChIKeySISZJHDHTRMHCH-JIRONKKISA-N
XLogP2.40
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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-(5-methoxy-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-(5-methoxy-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 70082519) is (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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-(5-methoxy-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-(5-methoxy-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 COc1ccc2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)O)nc2c1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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 SISZJHDHTRMHCH-JIRONKKISA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-11-17-14(7-9-24(17)19(27)15-4-3-8-23(15)21(28)29)25(18(11)26)20-22-13-10-12(30-2)5-6-16(13)31-20/h5-6,10-11,14-15,17H,3-4,7-9H2,1-2H3,(H,28,29)/t11-,14-,15-,17+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-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-(5-methoxy-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 444.51 g/mol, XLogP of 2.40, 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-(5-methoxy-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 70082519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).