(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide

C24H39N5O5S3Si — CID 70296185

IUPAC(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
SMILESCCCN(C)S(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccc(CNS(=O)(=O)CC[Si](C)(C)C)cc2s1
InChIInChI=1S/C24H39N5O5S3Si/c1-7-11-27(3)37(33,34)28-12-10-20-22(28)17(2)23(30)29(20)24-26-19-9-8-18(15-21(19)35-24)16-25-36(31,32)13-14-38(4,5)6/h8-9,15,17,20,22,25H,7,10-14,16H2,1-6H3/t17-,20-,22+/m0/s1
InChIKeyAGGLWOQXXWLAMT-RBDMOPTHSA-N
MW601.89 g/mol
LogP3.07
Rot. Bonds11

About (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide

(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide (PubChem CID 70296185) has the molecular formula C24H39N5O5S3Si and a molecular weight of 601.89 g/mol. Its IUPAC name is (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide.

Molecular Properties

Compound Name(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
PubChem CID70296185
Molecular FormulaC24H39N5O5S3Si
Molecular Weight601.89 g/mol
Exact Mass601.19
IUPAC Name(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
SMILESCCCN(C)S(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccc(CNS(=O)(=O)CC[Si](C)(C)C)cc2s1
InChIInChI=1S/C24H39N5O5S3Si/c1-7-11-27(3)37(33,34)28-12-10-20-22(28)17(2)23(30)29(20)24-26-19-9-8-18(15-21(19)35-24)16-25-36(31,32)13-14-38(4,5)6/h8-9,15,17,20,22,25H,7,10-14,16H2,1-6H3/t17-,20-,22+/m0/s1
InChIKeyAGGLWOQXXWLAMT-RBDMOPTHSA-N
XLogP3.07
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
The IUPAC name of (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide (CID 70296185) is (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide.
What is the SMILES notation for (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
The canonical SMILES for (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide is CCCN(C)S(=O)(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2c1nc2ccc(CNS(=O)(=O)CC[Si](C)(C)C)cc2s1.
What is the InChIKey of (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
The InChIKey is AGGLWOQXXWLAMT-RBDMOPTHSA-N. The full InChI is InChI=1S/C24H39N5O5S3Si/c1-7-11-27(3)37(33,34)28-12-10-20-22(28)17(2)23(30)29(20)24-26-19-9-8-18(15-21(19)35-24)16-25-36(31,32)13-14-38(4,5)6/h8-9,15,17,20,22,25H,7,10-14,16H2,1-6H3/t17-,20-,22+/m0/s1.
What are the key properties of (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide?
(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide has a molecular weight of 601.89 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide is sourced from PubChem (CID 70296185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).