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

C24H29N5O6S — CID 11734007

IUPACtert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C24H29N5O6S/c1-13-19-16(28(20(13)30)22-25-15-8-7-14(29(33)34)12-18(15)36-22)9-11-27(19)21(31)17-6-5-10-26(17)23(32)35-24(2,3)4/h7-8,12-13,16-17,19H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1
InChIKeyNYUPSAVALYKRBI-LZLXCTOHSA-N
MW515.59 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 11734007) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID11734007
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC Nametert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12
InChIInChI=1S/C24H29N5O6S/c1-13-19-16(28(20(13)30)22-25-15-8-7-14(29(33)34)12-18(15)36-22)9-11-27(19)21(31)17-6-5-10-26(17)23(32)35-24(2,3)4/h7-8,12-13,16-17,19H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1
InChIKeyNYUPSAVALYKRBI-LZLXCTOHSA-N
XLogP3.56
TPSA126.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate (CID 11734007) is tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1C(=O)N(c2nc3ccc([N+](=O)[O-])cc3s2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]12.
What is the InChIKey of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is NYUPSAVALYKRBI-LZLXCTOHSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-13-19-16(28(20(13)30)22-25-15-8-7-14(29(33)34)12-18(15)36-22)9-11-27(19)21(31)17-6-5-10-26(17)23(32)35-24(2,3)4/h7-8,12-13,16-17,19H,5-6,9-11H2,1-4H3/t13-,16-,17-,19+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 3.56, 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)-6-methyl-4-(6-nitro-1,3-benzothiazol-2-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11734007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).