tert-butyl (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]pyrrolidine-1-carboxylate

C24H31N5O5S — CID 11060180

IUPACtert-butyl (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]pyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)sc2n1
InChIInChI=1S/C24H31N5O5S/c1-13-18-15(29(20(13)30)22-25-14-8-9-17(33-5)26-19(14)35-22)10-12-28(18)21(31)16-7-6-11-27(16)23(32)34-24(2,3)4/h8-9,13,15-16,18H,6-7,10-12H2,1-5H3/t13-,15-,16-,18+/m0/s1
InChIKeyGMNIPVVIZYIGTJ-OWIUFQIYSA-N
MW501.61 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl (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]pyrrolidine-1-carboxylate

tert-butyl (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]pyrrolidine-1-carboxylate (PubChem CID 11060180) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is tert-butyl (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]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (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]pyrrolidine-1-carboxylate
PubChem CID11060180
Molecular FormulaC24H31N5O5S
Molecular Weight501.61 g/mol
Exact Mass501.20
IUPAC Nametert-butyl (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]pyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)sc2n1
InChIInChI=1S/C24H31N5O5S/c1-13-18-15(29(20(13)30)22-25-14-8-9-17(33-5)26-19(14)35-22)10-12-28(18)21(31)16-7-6-11-27(16)23(32)34-24(2,3)4/h8-9,13,15-16,18H,6-7,10-12H2,1-5H3/t13-,15-,16-,18+/m0/s1
InChIKeyGMNIPVVIZYIGTJ-OWIUFQIYSA-N
XLogP3.05
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (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]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (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]pyrrolidine-1-carboxylate (CID 11060180) is tert-butyl (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]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (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]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (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]pyrrolidine-1-carboxylate is COc1ccc2nc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)sc2n1.
What is the InChIKey of tert-butyl (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]pyrrolidine-1-carboxylate?
The InChIKey is GMNIPVVIZYIGTJ-OWIUFQIYSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-13-18-15(29(20(13)30)22-25-14-8-9-17(33-5)26-19(14)35-22)10-12-28(18)21(31)16-7-6-11-27(16)23(32)34-24(2,3)4/h8-9,13,15-16,18H,6-7,10-12H2,1-5H3/t13-,15-,16-,18+/m0/s1.
What are the key properties of tert-butyl (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]pyrrolidine-1-carboxylate?
tert-butyl (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]pyrrolidine-1-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11060180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).