2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide

C24H26ClN5O4S2 — CID 70294001

IUPAC2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1nc2ccccc2s1
InChIInChI=1S/C24H26ClN5O4S2/c1-28(14-22(31)26-13-16-6-8-17(25)9-7-16)36(33,34)30-11-10-19-20(30)12-24(32)29(19)15-23-27-18-4-2-3-5-21(18)35-23/h2-9,19-20H,10-15H2,1H3,(H,26,31)/t19-,20+/m0/s1
InChIKeyRDLHCKFGJVEBKQ-VQTJNVASSA-N
MW548.09 g/mol
LogP2.62
Rot. Bonds8

About 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide

2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 70294001) has the molecular formula C24H26ClN5O4S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID70294001
Molecular FormulaC24H26ClN5O4S2
Molecular Weight548.09 g/mol
Exact Mass547.11
IUPAC Name2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1nc2ccccc2s1
InChIInChI=1S/C24H26ClN5O4S2/c1-28(14-22(31)26-13-16-6-8-17(25)9-7-16)36(33,34)30-11-10-19-20(30)12-24(32)29(19)15-23-27-18-4-2-3-5-21(18)35-23/h2-9,19-20H,10-15H2,1H3,(H,26,31)/t19-,20+/m0/s1
InChIKeyRDLHCKFGJVEBKQ-VQTJNVASSA-N
XLogP2.62
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide 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 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide (CID 70294001) is 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide is CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1nc2ccccc2s1.
What is the InChIKey of 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is RDLHCKFGJVEBKQ-VQTJNVASSA-N. The full InChI is InChI=1S/C24H26ClN5O4S2/c1-28(14-22(31)26-13-16-6-8-17(25)9-7-16)36(33,34)30-11-10-19-20(30)12-24(32)29(19)15-23-27-18-4-2-3-5-21(18)35-23/h2-9,19-20H,10-15H2,1H3,(H,26,31)/t19-,20+/m0/s1.
What are the key properties of 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 548.09 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-4-(1,3-benzothiazol-2-ylmethyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 70294001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).