propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate

C34H39Cl2N6O6P — CID 167138521

IUPACpropan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](NP(=O)(Oc1ccc2ccccc2c1)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1)C(C)C
InChIInChI=1S/C34H39Cl2N6O6P/c1-20(2)30(34(45)47-21(3)4)41-49(46,48-25-13-12-22-8-5-6-9-23(22)18-25)42-19-28(39-32(43)29-26(35)10-7-11-27(29)36)31(40-42)33(44)38-24-14-16-37-17-15-24/h5-13,18-21,24,30,37H,14-17H2,1-4H3,(H,38,44)(H,39,43)(H,41,46)/t30-,49?/m0/s1
InChIKeyCECIDKQSMTXMDH-GZLHZESSSA-N
MW729.60 g/mol
LogP6.68
Rot. Bonds12

About propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate

propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 167138521) has the molecular formula C34H39Cl2N6O6P and a molecular weight of 729.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
PubChem CID167138521
Molecular FormulaC34H39Cl2N6O6P
Molecular Weight729.60 g/mol
Exact Mass728.20
IUPAC Namepropan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](NP(=O)(Oc1ccc2ccccc2c1)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1)C(C)C
InChIInChI=1S/C34H39Cl2N6O6P/c1-20(2)30(34(45)47-21(3)4)41-49(46,48-25-13-12-22-8-5-6-9-23(22)18-25)42-19-28(39-32(43)29-26(35)10-7-11-27(29)36)31(40-42)33(44)38-24-14-16-37-17-15-24/h5-13,18-21,24,30,37H,14-17H2,1-4H3,(H,38,44)(H,39,43)(H,41,46)/t30-,49?/m0/s1
InChIKeyCECIDKQSMTXMDH-GZLHZESSSA-N
XLogP6.68
TPSA152.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.60
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-1-methylsulfonyl-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171649605
4-[(2,6-dichlorobenzoyl)amino]-1-[2-(4-methoxyphenyl)ethylsulfonyl]-N-piperidin-4-ylpyrazole-3-carboxamide
CID 171649627
4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
CID 155229814
[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
CID 165111593
tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 155229817
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 155248143
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155229806
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrrole-3-carboxamide
CID 177382788
cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155239184
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2-dimethylpropanoyloxymethoxyphosphinous acid
CID 155713999
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 175966943
2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid
CID 175198265

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate (CID 167138521) is propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate is CC(C)OC(=O)[C@@H](NP(=O)(Oc1ccc2ccccc2c1)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCNCC2)n1)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?
The InChIKey is CECIDKQSMTXMDH-GZLHZESSSA-N. The full InChI is InChI=1S/C34H39Cl2N6O6P/c1-20(2)30(34(45)47-21(3)4)41-49(46,48-25-13-12-22-8-5-6-9-23(22)18-25)42-19-28(39-32(43)29-26(35)10-7-11-27(29)36)31(40-42)33(44)38-24-14-16-37-17-15-24/h5-13,18-21,24,30,37H,14-17H2,1-4H3,(H,38,44)(H,39,43)(H,41,46)/t30-,49?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate?
propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 729.60 g/mol, XLogP of 6.68, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]-naphthalen-2-yloxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 167138521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).