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

C28H32N6O3S — CID 511125

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1
InChIInChI=1S/C28H32N6O3S/c1-16(2)18-8-10-19(11-9-18)30-27(37)32-14-5-7-22(32)26(36)33-15-12-21-23(33)17(3)25(35)34(21)28-31-20-6-4-13-29-24(20)38-28/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,30,37)/t17-,21-,22-,23+/m0/s1
InChIKeyHAASVDOAMZVHJP-KEIZBESESA-N
MW532.67 g/mol
LogP4.46
Rot. Bonds4

About (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 511125) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID511125
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1
InChIInChI=1S/C28H32N6O3S/c1-16(2)18-8-10-19(11-9-18)30-27(37)32-14-5-7-22(32)26(36)33-15-12-21-23(33)17(3)25(35)34(21)28-31-20-6-4-13-29-24(20)38-28/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,30,37)/t17-,21-,22-,23+/m0/s1
InChIKeyHAASVDOAMZVHJP-KEIZBESESA-N
XLogP4.46
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 511125) is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3cccnc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is HAASVDOAMZVHJP-KEIZBESESA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-16(2)18-8-10-19(11-9-18)30-27(37)32-14-5-7-22(32)26(36)33-15-12-21-23(33)17(3)25(35)34(21)28-31-20-6-4-13-29-24(20)38-28/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,30,37)/t17-,21-,22-,23+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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 532.67 g/mol, XLogP of 4.46, 4 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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-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 511125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).