dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate

C27H40N4O9S — CID 46902245

IUPACdipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NC4CCCC4)[C@@]3(O)C2)cc1
InChIInChI=1S/C27H40N4O9S/c1-17(2)38-25(33)30-15-23(40-24(32)28-20-8-6-7-9-20)27(35)16-29(14-22(27)31(30)26(34)39-18(3)4)41(36,37)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-23,35H,6-9,14-16H2,1-5H3,(H,28,32)/t22-,23+,27-/m1/s1
InChIKeyCKTADRIJJQSXRQ-QSEAXJEQSA-N
MW596.70 g/mol
LogP2.76
Rot. Bonds6

About dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate

dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate (PubChem CID 46902245) has the molecular formula C27H40N4O9S and a molecular weight of 596.70 g/mol. Its IUPAC name is dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate
PubChem CID46902245
Molecular FormulaC27H40N4O9S
Molecular Weight596.70 g/mol
Exact Mass596.25
IUPAC Namedipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NC4CCCC4)[C@@]3(O)C2)cc1
InChIInChI=1S/C27H40N4O9S/c1-17(2)38-25(33)30-15-23(40-24(32)28-20-8-6-7-9-20)27(35)16-29(14-22(27)31(30)26(34)39-18(3)4)41(36,37)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-23,35H,6-9,14-16H2,1-5H3,(H,28,32)/t22-,23+,27-/m1/s1
InChIKeyCKTADRIJJQSXRQ-QSEAXJEQSA-N
XLogP2.76
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.70
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate (CID 46902245) is dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate is Cc1ccc(S(=O)(=O)N2C[C@H]3N(C(=O)OC(C)C)N(C(=O)OC(C)C)C[C@H](OC(=O)NC4CCCC4)[C@@]3(O)C2)cc1.
What is the InChIKey of dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate?
The InChIKey is CKTADRIJJQSXRQ-QSEAXJEQSA-N. The full InChI is InChI=1S/C27H40N4O9S/c1-17(2)38-25(33)30-15-23(40-24(32)28-20-8-6-7-9-20)27(35)16-29(14-22(27)31(30)26(34)39-18(3)4)41(36,37)21-12-10-19(5)11-13-21/h10-13,17-18,20,22-23,35H,6-9,14-16H2,1-5H3,(H,28,32)/t22-,23+,27-/m1/s1.
What are the key properties of dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate?
dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate has a molecular weight of 596.70 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4S,4aR,7aR)-4-(cyclopentylcarbamoyloxy)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-4,5,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridazine-1,2-dicarboxylate is sourced from PubChem (CID 46902245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).