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

C29H32N6O4S — CID 6481331

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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)N3C(=O)c2nc3cccnc3s2)cc1
InChIInChI=1S/C29H32N6O4S/c1-16(2)18-8-10-19(11-9-18)31-29(39)33-14-5-7-22(33)27(37)34-15-12-21-23(34)17(3)26(36)35(21)28(38)25-32-20-6-4-13-30-24(20)40-25/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,31,39)/t17-,21-,22-,23+/m0/s1
InChIKeySUPXOFMRRQBRLI-KEIZBESESA-N
MW560.68 g/mol
LogP4.10
Rot. Bonds4

About (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 6481331) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID6481331
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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)N3C(=O)c2nc3cccnc3s2)cc1
InChIInChI=1S/C29H32N6O4S/c1-16(2)18-8-10-19(11-9-18)31-29(39)33-14-5-7-22(33)27(37)34-15-12-21-23(34)17(3)26(36)35(21)28(38)25-32-20-6-4-13-30-24(20)40-25/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,31,39)/t17-,21-,22-,23+/m0/s1
InChIKeySUPXOFMRRQBRLI-KEIZBESESA-N
XLogP4.10
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

(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-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511111
(2S)-2-[(3aS,6S,6aR)-4-(6-fluoro-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511120
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-thiazolo[5,4-b]pyridin-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 511125
(2S)-2-[(3aS,6S,6aR)-4-(6-fluoro-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 6481325
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(7-phenylthiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884022
(S)-N-((S)-1-cyclohexyl-2-oxo-2-((S)-2-(4-phenylthiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl)ethyl)-2-(methylamino)propanamide
CID 46884085
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(thiazole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 6481317
(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 6481318
(2S)-2-[(3aS,6S,6aR)-4-(5-chloro-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 6481322
(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-isopropylphenyl)pyrrolidine-1-carboxamide
CID 6481326
1-pyrrolidinecarboxamide, 2-[[(3aS,6S,6aR)-hexahydro-4-[(5-methoxythiazolo[5,4-b]pyridin-2-yl)carbonyl]-6-methyl-5-oxopyrrolo[3,2-b]pyrrol-1(2H)-yl]carbonyl]-N-[4-(1-methylethyl)phenyl]-, (2S)-
CID 6481332
4-[5-[4-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 11556332

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]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481331) is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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)N3C(=O)c2nc3cccnc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is SUPXOFMRRQBRLI-KEIZBESESA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-16(2)18-8-10-19(11-9-18)31-29(39)33-14-5-7-22(33)27(37)34-15-12-21-23(34)17(3)26(36)35(21)28(38)25-32-20-6-4-13-30-24(20)40-25/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,31,39)/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]pyridine-2-carbonyl)-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]pyridine-2-carbonyl)-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 560.68 g/mol, XLogP of 4.10, 4 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)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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 6481331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).