(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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

C30H34N6O5S — CID 6481332

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C30H34N6O5S/c1-16(2)18-7-9-19(10-8-18)31-30(40)34-14-5-6-22(34)28(38)35-15-13-21-24(35)17(3)27(37)36(21)29(39)26-32-20-11-12-23(41-4)33-25(20)42-26/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,31,40)/t17-,21-,22-,24+/m0/s1
InChIKeyMPXLBPSAKCUWMB-WLZNGNGHSA-N
MW590.71 g/mol
LogP4.11
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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 6481332) has the molecular formula C30H34N6O5S and a molecular weight of 590.71 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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 CID6481332
Molecular FormulaC30H34N6O5S
Molecular Weight590.71 g/mol
Exact Mass590.23
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)sc2n1
InChIInChI=1S/C30H34N6O5S/c1-16(2)18-7-9-19(10-8-18)31-30(40)34-14-5-6-22(34)28(38)35-15-13-21-24(35)17(3)27(37)36(21)29(39)26-32-20-11-12-23(41-4)33-25(20)42-26/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,31,40)/t17-,21-,22-,24+/m0/s1
InChIKeyMPXLBPSAKCUWMB-WLZNGNGHSA-N
XLogP4.11
TPSA125.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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 6481332) is (2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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(C(=O)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]pyridine-2-carbonyl)-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 MPXLBPSAKCUWMB-WLZNGNGHSA-N. The full InChI is InChI=1S/C30H34N6O5S/c1-16(2)18-7-9-19(10-8-18)31-30(40)34-14-5-6-22(34)28(38)35-15-13-21-24(35)17(3)27(37)36(21)29(39)26-32-20-11-12-23(41-4)33-25(20)42-26/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,31,40)/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]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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 590.71 g/mol, XLogP of 4.11, 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)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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 6481332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).