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

C28H31N5O3S — CID 57164504

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H31N5O3S/c1-16(2)18-8-10-19(11-9-18)29-27(36)31-14-13-22(31)26(35)32-15-12-21-24(32)17(3)25(34)33(21)28-30-20-6-4-5-7-23(20)37-28/h4-11,16-17,21-22,24H,12-15H2,1-3H3,(H,29,36)/t17-,21-,22-,24+/m0/s1
InChIKeyRTGRVAFBKIHXGY-WLZNGNGHSA-N
MW517.66 g/mol
LogP4.68
Rot. Bonds4

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

(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide (PubChem CID 57164504) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide
PubChem CID57164504
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H31N5O3S/c1-16(2)18-8-10-19(11-9-18)29-27(36)31-14-13-22(31)26(35)32-15-12-21-24(32)17(3)25(34)33(21)28-30-20-6-4-5-7-23(20)37-28/h4-11,16-17,21-22,24H,12-15H2,1-3H3,(H,29,36)/t17-,21-,22-,24+/m0/s1
InChIKeyRTGRVAFBKIHXGY-WLZNGNGHSA-N
XLogP4.68
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide (CID 57164504) is (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide?
The InChIKey is RTGRVAFBKIHXGY-WLZNGNGHSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-16(2)18-8-10-19(11-9-18)29-27(36)31-14-13-22(31)26(35)32-15-12-21-24(32)17(3)25(34)33(21)28-30-20-6-4-5-7-23(20)37-28/h4-11,16-17,21-22,24H,12-15H2,1-3H3,(H,29,36)/t17-,21-,22-,24+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)azetidine-1-carboxamide is sourced from PubChem (CID 57164504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).