methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate

C26H35N5O5S — CID 59447039

IUPACmethyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C26H35N5O5S/c1-18-14-21(37(34,35)29-13-12-25(32)36-2)10-11-22(18)30-26(33)23-15-24(28-17-27-23)31(16-19-8-9-19)20-6-4-3-5-7-20/h10-11,14-15,17,19-20,29H,3-9,12-13,16H2,1-2H3,(H,30,33)
InChIKeyCYPJPRQGCSZUIW-UHFFFAOYSA-N
MW529.66 g/mol
LogP3.43
Rot. Bonds11

About methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate

methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate (PubChem CID 59447039) has the molecular formula C26H35N5O5S and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
PubChem CID59447039
Molecular FormulaC26H35N5O5S
Molecular Weight529.66 g/mol
Exact Mass529.24
IUPAC Namemethyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate
SMILESCOC(=O)CCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIInChI=1S/C26H35N5O5S/c1-18-14-21(37(34,35)29-13-12-25(32)36-2)10-11-22(18)30-26(33)23-15-24(28-17-27-23)31(16-19-8-9-19)20-6-4-3-5-7-20/h10-11,14-15,17,19-20,29H,3-9,12-13,16H2,1-2H3,(H,30,33)
InChIKeyCYPJPRQGCSZUIW-UHFFFAOYSA-N
XLogP3.43
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
The IUPAC name of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate (CID 59447039) is methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate is COC(=O)CCNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1.
What is the InChIKey of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
The InChIKey is CYPJPRQGCSZUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5S/c1-18-14-21(37(34,35)29-13-12-25(32)36-2)10-11-22(18)30-26(33)23-15-24(28-17-27-23)31(16-19-8-9-19)20-6-4-3-5-7-20/h10-11,14-15,17,19-20,29H,3-9,12-13,16H2,1-2H3,(H,30,33).
What are the key properties of methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate?
methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate has a molecular weight of 529.66 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoate is sourced from PubChem (CID 59447039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).