4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid

C29H33N7O6S2 — CID 154983000

IUPAC4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN(C(=O)O)CCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H33N7O6S2/c1-16-26(19-13-20-15-36(17(2)18-7-8-18)27(38)25(20)21(14-19)44(41,42)30-3)43-28(31-16)33-22-5-4-6-23(32-22)35-12-11-34(29(39)40)10-9-24(35)37/h4-6,13-14,17-18,30H,7-12,15H2,1-3H3,(H,39,40)(H,31,32,33)/t17-/m0/s1
InChIKeyMPCAEXMKZYFKQQ-KRWDZBQOSA-N
MW639.76 g/mol
LogP3.64
Rot. Bonds8

About 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid

4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid (PubChem CID 154983000) has the molecular formula C29H33N7O6S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid
PubChem CID154983000
Molecular FormulaC29H33N7O6S2
Molecular Weight639.76 g/mol
Exact Mass639.19
IUPAC Name4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid
SMILESCNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN(C(=O)O)CCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C29H33N7O6S2/c1-16-26(19-13-20-15-36(17(2)18-7-8-18)27(38)25(20)21(14-19)44(41,42)30-3)43-28(31-16)33-22-5-4-6-23(32-22)35-12-11-34(29(39)40)10-9-24(35)37/h4-6,13-14,17-18,30H,7-12,15H2,1-3H3,(H,39,40)(H,31,32,33)/t17-/m0/s1
InChIKeyMPCAEXMKZYFKQQ-KRWDZBQOSA-N
XLogP3.64
TPSA165.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.76
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid (CID 154983000) is 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid is CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN(C(=O)O)CCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid?
The InChIKey is MPCAEXMKZYFKQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H33N7O6S2/c1-16-26(19-13-20-15-36(17(2)18-7-8-18)27(38)25(20)21(14-19)44(41,42)30-3)43-28(31-16)33-22-5-4-6-23(32-22)35-12-11-34(29(39)40)10-9-24(35)37/h4-6,13-14,17-18,30H,7-12,15H2,1-3H3,(H,39,40)(H,31,32,33)/t17-/m0/s1.
What are the key properties of 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid?
4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid has a molecular weight of 639.76 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-2-pyridinyl]-5-oxo-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 154983000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).