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

C24H26ClN5O4S2 — CID 70294000

IUPAC2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESC[C@@H]1C(=O)N(c2nc3ccccc3s2)[C@H]2CCN(S(=O)(=O)N(C)CC(=O)NCc3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C24H26ClN5O4S2/c1-15-22-19(30(23(15)32)24-27-18-5-3-4-6-20(18)35-24)11-12-29(22)36(33,34)28(2)14-21(31)26-13-16-7-9-17(25)10-8-16/h3-10,15,19,22H,11-14H2,1-2H3,(H,26,31)/t15-,19-,22+/m0/s1
InChIKeyHCLNBMDRTMXDDK-WQFQCULDSA-N
MW548.09 g/mol
LogP2.87
Rot. Bonds7

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

2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 70294000) has the molecular formula C24H26ClN5O4S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID70294000
Molecular FormulaC24H26ClN5O4S2
Molecular Weight548.09 g/mol
Exact Mass547.11
IUPAC Name2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESC[C@@H]1C(=O)N(c2nc3ccccc3s2)[C@H]2CCN(S(=O)(=O)N(C)CC(=O)NCc3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C24H26ClN5O4S2/c1-15-22-19(30(23(15)32)24-27-18-5-3-4-6-20(18)35-24)11-12-29(22)36(33,34)28(2)14-21(31)26-13-16-7-9-17(25)10-8-16/h3-10,15,19,22H,11-14H2,1-2H3,(H,26,31)/t15-,19-,22+/m0/s1
InChIKeyHCLNBMDRTMXDDK-WQFQCULDSA-N
XLogP2.87
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide (CID 70294000) is 2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide is C[C@@H]1C(=O)N(c2nc3ccccc3s2)[C@H]2CCN(S(=O)(=O)N(C)CC(=O)NCc3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of 2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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 HCLNBMDRTMXDDK-WQFQCULDSA-N. The full InChI is InChI=1S/C24H26ClN5O4S2/c1-15-22-19(30(23(15)32)24-27-18-5-3-4-6-20(18)35-24)11-12-29(22)36(33,34)28(2)14-21(31)26-13-16-7-9-17(25)10-8-16/h3-10,15,19,22H,11-14H2,1-2H3,(H,26,31)/t15-,19-,22+/m0/s1.
What are the key properties of 2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]sulfonyl-methylamino]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6S,6aR)-4-(1,3-benzothiazol-2-yl)-6-methyl-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 70294000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).