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

C29H34N6O4S — CID 511126

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C29H34N6O4S/c1-16(2)18-7-9-19(10-8-18)30-28(38)33-14-5-6-22(33)27(37)34-15-13-21-24(34)17(3)26(36)35(21)29-31-20-11-12-23(39-4)32-25(20)40-29/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,30,38)/t17-,21-,22-,24+/m0/s1
InChIKeyCHMFMINHSDVAEL-WLZNGNGHSA-N
MW562.70 g/mol
LogP4.47
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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 511126) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID511126
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCOc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C29H34N6O4S/c1-16(2)18-7-9-19(10-8-18)30-28(38)33-14-5-6-22(33)27(37)34-15-13-21-24(34)17(3)26(36)35(21)29-31-20-11-12-23(39-4)32-25(20)40-29/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,30,38)/t17-,21-,22-,24+/m0/s1
InChIKeyCHMFMINHSDVAEL-WLZNGNGHSA-N
XLogP4.47
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 511126) is (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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 CHMFMINHSDVAEL-WLZNGNGHSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-16(2)18-7-9-19(10-8-18)30-28(38)33-14-5-6-22(33)27(37)34-15-13-21-24(34)17(3)26(36)35(21)29-31-20-11-12-23(39-4)32-25(20)40-29/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,30,38)/t17-,21-,22-,24+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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 562.70 g/mol, XLogP of 4.47, 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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-6-methyl-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 511126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).