methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate

C28H29Cl2N5O6S — CID 69374631

IUPACmethyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C28H29Cl2N5O6S/c1-41-27(37)23(15-18-9-11-19(12-10-18)32-26(36)25-20(29)16-31-17-21(25)30)34-28(38)33-22-7-3-4-8-24(22)42(39,40)35-13-5-2-6-14-35/h3-4,7-12,16-17,23H,2,5-6,13-15H2,1H3,(H,32,36)(H2,33,34,38)
InChIKeyZNJSUBDLFCWLNO-UHFFFAOYSA-N
MW634.54 g/mol
LogP4.72
Rot. Bonds9

About methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate (PubChem CID 69374631) has the molecular formula C28H29Cl2N5O6S and a molecular weight of 634.54 g/mol. Its IUPAC name is methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
PubChem CID69374631
Molecular FormulaC28H29Cl2N5O6S
Molecular Weight634.54 g/mol
Exact Mass633.12
IUPAC Namemethyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C28H29Cl2N5O6S/c1-41-27(37)23(15-18-9-11-19(12-10-18)32-26(36)25-20(29)16-31-17-21(25)30)34-28(38)33-22-7-3-4-8-24(22)42(39,40)35-13-5-2-6-14-35/h3-4,7-12,16-17,23H,2,5-6,13-15H2,1H3,(H,32,36)(H2,33,34,38)
InChIKeyZNJSUBDLFCWLNO-UHFFFAOYSA-N
XLogP4.72
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate (CID 69374631) is methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The InChIKey is ZNJSUBDLFCWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O6S/c1-41-27(37)23(15-18-9-11-19(12-10-18)32-26(36)25-20(29)16-31-17-21(25)30)34-28(38)33-22-7-3-4-8-24(22)42(39,40)35-13-5-2-6-14-35/h3-4,7-12,16-17,23H,2,5-6,13-15H2,1H3,(H,32,36)(H2,33,34,38).
What are the key properties of methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate has a molecular weight of 634.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 69374631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).