methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H32Cl2N5O6P — CID 161027484

IUPACmethyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)N1CCC(NC(=O)c2[nH]ncc2CC(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C31H32Cl2N5O6P/c1-19(31(41)43-2)37-45(42,44-27-12-5-8-20-7-3-4-9-23(20)27)38-15-13-22(14-16-38)35-30(40)29-21(18-34-36-29)17-26(39)28-24(32)10-6-11-25(28)33/h3-12,18-19,22H,13-17H2,1-2H3,(H,34,36)(H,35,40)(H,37,42)/t19-,45?/m0/s1
InChIKeyTZEIADPXQFSDFA-UNJDJBOWSA-N
MW672.51 g/mol
LogP5.83
Rot. Bonds11

About methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 161027484) has the molecular formula C31H32Cl2N5O6P and a molecular weight of 672.51 g/mol. Its IUPAC name is methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID161027484
Molecular FormulaC31H32Cl2N5O6P
Molecular Weight672.51 g/mol
Exact Mass671.15
IUPAC Namemethyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)N1CCC(NC(=O)c2[nH]ncc2CC(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C31H32Cl2N5O6P/c1-19(31(41)43-2)37-45(42,44-27-12-5-8-20-7-3-4-9-23(20)27)38-15-13-22(14-16-38)35-30(40)29-21(18-34-36-29)17-26(39)28-24(32)10-6-11-25(28)33/h3-12,18-19,22H,13-17H2,1-2H3,(H,34,36)(H,35,40)(H,37,42)/t19-,45?/m0/s1
InChIKeyTZEIADPXQFSDFA-UNJDJBOWSA-N
XLogP5.83
TPSA142.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.51
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid
CID 175198265
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 155248143
cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155239184
4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 58501626
4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[1-[(4-methoxyphenoxy)-(propan-2-ylamino)phosphoryl]piperidin-4-yl]-1H-pyrazole-5-carboxamide;bis(4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[1-[(4-methylphenoxy)-(propan-2-ylamino)phosphoryl]piperidin-4-yl]-1H-pyrazole-5-carboxamide);4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[1-[(2-oxo-4H-benzo[g][1,3,2]benzodioxaphosphinin-2-yl)methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 161179016
[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 158406978
4-[(2,6-dichlorobenzoyl)amino]-N-[1-(2-methylpropanoyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167676
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155229806
ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167716
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]acetic acid
CID 155229791
methyl (2S)-2-[[[4-[[(E)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[(2,6-dichlorobenzoyl)amino]-2-iminobut-3-enoyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155239166

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 161027484) is methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1cccc2ccccc12)N1CCC(NC(=O)c2[nH]ncc2CC(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is TZEIADPXQFSDFA-UNJDJBOWSA-N. The full InChI is InChI=1S/C31H32Cl2N5O6P/c1-19(31(41)43-2)37-45(42,44-27-12-5-8-20-7-3-4-9-23(20)27)38-15-13-22(14-16-38)35-30(40)29-21(18-34-36-29)17-26(39)28-24(32)10-6-11-25(28)33/h3-12,18-19,22H,13-17H2,1-2H3,(H,34,36)(H,35,40)(H,37,42)/t19-,45?/m0/s1.
What are the key properties of methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 672.51 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[4-[[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161027484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).