tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate

C26H34N4O5S — CID 10984101

IUPACtert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C26H34N4O5S/c1-14-9-10-18(34-6)19-21(14)36-24(27-19)30-16-11-13-29(20(16)15(2)22(30)31)23(32)17-8-7-12-28(17)25(33)35-26(3,4)5/h9-10,15-17,20H,7-8,11-13H2,1-6H3/t15-,16-,17-,20+/m0/s1
InChIKeyDDBZHTDDHJQNDR-OGNFBWPZSA-N
MW514.65 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10984101) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10984101
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Nametert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C26H34N4O5S/c1-14-9-10-18(34-6)19-21(14)36-24(27-19)30-16-11-13-29(20(16)15(2)22(30)31)23(32)17-8-7-12-28(17)25(33)35-26(3,4)5/h9-10,15-17,20H,7-8,11-13H2,1-6H3/t15-,16-,17-,20+/m0/s1
InChIKeyDDBZHTDDHJQNDR-OGNFBWPZSA-N
XLogP3.97
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate 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 tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (CID 10984101) is tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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-(4-methoxy-7-methyl-1,3-benzothiazol-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-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is COc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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 DDBZHTDDHJQNDR-OGNFBWPZSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-14-9-10-18(34-6)19-21(14)36-24(27-19)30-16-11-13-29(20(16)15(2)22(30)31)23(32)17-8-7-12-28(17)25(33)35-26(3,4)5/h9-10,15-17,20H,7-8,11-13H2,1-6H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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-(4-methoxy-7-methyl-1,3-benzothiazol-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 514.65 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazol-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 10984101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).