3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid

C26H34N4O5S — CID 157263490

IUPAC3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(=O)O)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C26H34N4O5S/c1-18-13-22(36(34,35)29-12-11-26(32)33)10-9-20(18)14-24(31)23-15-25(28-17-27-23)30(16-19-7-8-19)21-5-3-2-4-6-21/h9-10,13,15,17,19,21,29H,2-8,11-12,14,16H2,1H3,(H,32,33)
InChIKeyDAIDBYHFJQXCDJ-UHFFFAOYSA-N
MW514.65 g/mol
LogP3.51
Rot. Bonds12

About 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid

3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid (PubChem CID 157263490) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid
PubChem CID157263490
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC Name3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(=O)O)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C26H34N4O5S/c1-18-13-22(36(34,35)29-12-11-26(32)33)10-9-20(18)14-24(31)23-15-25(28-17-27-23)30(16-19-7-8-19)21-5-3-2-4-6-21/h9-10,13,15,17,19,21,29H,2-8,11-12,14,16H2,1H3,(H,32,33)
InChIKeyDAIDBYHFJQXCDJ-UHFFFAOYSA-N
XLogP3.51
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

3-(4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylphenylsulfonamido)propanoic acid
CID 25154344
N-({4-[({6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl}carbonyl)amino]-3-methylphenyl}sulfonyl)glycine
CID 25182909
3-(4-(6-((Cyclopropylmethyl)(propyl)amino)pyrimidine-4-carboxamido)-3-methylphenylsulfonamido)propanoic acid
CID 46881537
4-(4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylphenylsulfonamido)butanoic acid
CID 46881538
2-[[4-[[6-[Cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonyl-methylamino]acetic acid
CID 59447014
Tert-butyl 3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylphenylsulfonamido)propanoate
CID 25182930
3-[[4-[[6-(Cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
CID 59446902
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(4-hydroxypent-4-enylsulfamoyl)-2-methylphenyl]pyrimidine-4-carboxamide
CID 59446928
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(2-oxopropylsulfamoyl)phenyl]pyrimidine-4-carboxamide
CID 59447024
Methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
CID 59447039
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-[methyl(2-oxopropyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
CID 59447042
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[2-methyl-4-(3-oxobutylsulfamoyl)phenyl]pyrimidine-4-carboxamide
CID 59447068

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid (CID 157263490) is 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid is Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid?
The InChIKey is DAIDBYHFJQXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-18-13-22(36(34,35)29-12-11-26(32)33)10-9-20(18)14-24(31)23-15-25(28-17-27-23)30(16-19-7-8-19)21-5-3-2-4-6-21/h9-10,13,15,17,19,21,29H,2-8,11-12,14,16H2,1H3,(H,32,33).
What are the key properties of 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid?
3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid has a molecular weight of 514.65 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 157263490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).