2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C25H27N5O5S — CID 146594894

IUPAC2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)NS(=O)(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C25H27N5O5S/c1-29(21-8-10-22(35-2)11-9-21)24(31)23(14-18-6-4-3-5-7-18)27-25(32)28-36(33,34)30-16-19-12-13-26-15-20(19)17-30/h3-13,15,23H,14,16-17H2,1-2H3,(H2,27,28,32)
InChIKeyFIOUYPYUXKHEQS-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.22
Rot. Bonds8

About 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 146594894) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID146594894
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)NS(=O)(=O)N2Cc3ccncc3C2)cc1
InChIInChI=1S/C25H27N5O5S/c1-29(21-8-10-22(35-2)11-9-21)24(31)23(14-18-6-4-3-5-7-18)27-25(32)28-36(33,34)30-16-19-12-13-26-15-20(19)17-30/h3-13,15,23H,14,16-17H2,1-2H3,(H2,27,28,32)
InChIKeyFIOUYPYUXKHEQS-UHFFFAOYSA-N
XLogP2.22
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122648250
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
2-[(6-methoxy-2-methylindol-1-yl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594950
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
2-[(4,6-dichloropyrazolo[4,3-c]pyridin-1-yl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 145175458
(2S)-N-(4-methoxyphenyl)-2-[[(2-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648448
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-2-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122648148
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylcarbamoylamino]-3-phenylpropanamide
CID 122648519

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 146594894) is 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)C(Cc2ccccc2)NC(=O)NS(=O)(=O)N2Cc3ccncc3C2)cc1.
What is the InChIKey of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is FIOUYPYUXKHEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-29(21-8-10-22(35-2)11-9-21)24(31)23(14-18-6-4-3-5-7-18)27-25(32)28-36(33,34)30-16-19-12-13-26-15-20(19)17-30/h3-13,15,23H,14,16-17H2,1-2H3,(H2,27,28,32).
What are the key properties of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 509.59 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 146594894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).