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

C25H27N5O5S — CID 122648250

IUPAC(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1
InChIInChI=1S/C25H27N5O5S/c1-29(20-10-12-21(35-2)13-11-20)24(31)22(17-18-7-4-3-5-8-18)27-25(32)28-36(33,34)30-16-14-19-9-6-15-26-23(19)30/h3-13,15,22H,14,16-17H2,1-2H3,(H2,27,28,32)/t22-/m0/s1
InChIKeyJKYNGNQEUGXIPJ-QFIPXVFZSA-N
MW509.59 g/mol
LogP2.27
Rot. Bonds8

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

(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 122648250) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID122648250
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1
InChIInChI=1S/C25H27N5O5S/c1-29(20-10-12-21(35-2)13-11-20)24(31)22(17-18-7-4-3-5-8-18)27-25(32)28-36(33,34)30-16-14-19-9-6-15-26-23(19)30/h3-13,15,22H,14,16-17H2,1-2H3,(H2,27,28,32)/t22-/m0/s1
InChIKeyJKYNGNQEUGXIPJ-QFIPXVFZSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1-benzothiophen-5-yl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 134371497
2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594894
(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide
CID 134371532
(2S)-2-[(4-chloro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methylpropanamide;sulfane
CID 159913639
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-[[(2-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648448
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
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)-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-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
CID 122648435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 122648250) is (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NS(=O)(=O)N2CCc3cccnc32)cc1.
What is the InChIKey of (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is JKYNGNQEUGXIPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-29(20-10-12-21(35-2)13-11-20)24(31)22(17-18-7-4-3-5-8-18)27-25(32)28-36(33,34)30-16-14-19-9-6-15-26-23(19)30/h3-13,15,22H,14,16-17H2,1-2H3,(H2,27,28,32)/t22-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 509.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122648250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).