methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

C38H51Cl2N6O7P — CID 155229806

IUPACmethyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCCC(=O)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(P(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)CC2)n1
InChIInChI=1S/C38H51Cl2N6O7P/c1-4-5-6-7-8-9-10-11-15-21-33(47)46-26-32(42-36(48)34-30(39)19-16-20-31(34)40)35(43-46)37(49)41-28-22-24-45(25-23-28)54(51,44-27(2)38(50)52-3)53-29-17-13-12-14-18-29/h12-14,16-20,26-28H,4-11,15,21-25H2,1-3H3,(H,41,49)(H,42,48)(H,44,51)/t27-,54?/m0/s1
InChIKeyXWVCRYRZNXMXKM-VVXOGRCQSA-N
MW805.74 g/mol
LogP8.54
Rot. Bonds20

About methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 155229806) has the molecular formula C38H51Cl2N6O7P and a molecular weight of 805.74 g/mol. Its IUPAC name is methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
PubChem CID155229806
Molecular FormulaC38H51Cl2N6O7P
Molecular Weight805.74 g/mol
Exact Mass804.29
IUPAC Namemethyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCCC(=O)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(P(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)CC2)n1
InChIInChI=1S/C38H51Cl2N6O7P/c1-4-5-6-7-8-9-10-11-15-21-33(47)46-26-32(42-36(48)34-30(39)19-16-20-31(34)40)35(43-46)37(49)41-28-22-24-45(25-23-28)54(51,44-27(2)38(50)52-3)53-29-17-13-12-14-18-29/h12-14,16-20,26-28H,4-11,15,21-25H2,1-3H3,(H,41,49)(H,42,48)(H,44,51)/t27-,54?/m0/s1
InChIKeyXWVCRYRZNXMXKM-VVXOGRCQSA-N
XLogP8.54
TPSA160.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.74
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
CID 155239184
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 155248143
[4-[(2,6-dichlorobenzoyl)amino]-3-(piperidin-4-ylcarbamoyl)pyrazol-1-yl]methyl dodecanoate;hydrochloride
CID 165111593
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
4-[(2,6-dichlorobenzoyl)amino]-1-(dodecoxymethyl)-N-piperidin-4-ylpyrazole-3-carboxamide;hydrochloride
CID 155229814
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-(2,6-dichlorophenyl)-2-oxoethyl]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 161027484
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
tert-butyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1-(propan-2-yloxycarbonyloxymethyl)pyrazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 155229817
2,6-dichloro-N-(1-propylpiperidin-4-yl)benzamide
CID 17249839
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (CID 155229806) is methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCCC(=O)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)NC2CCN(P(=O)(N[C@@H](C)C(=O)OC)Oc3ccccc3)CC2)n1.
What is the InChIKey of methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is XWVCRYRZNXMXKM-VVXOGRCQSA-N. The full InChI is InChI=1S/C38H51Cl2N6O7P/c1-4-5-6-7-8-9-10-11-15-21-33(47)46-26-32(42-36(48)34-30(39)19-16-20-31(34)40)35(43-46)37(49)41-28-22-24-45(25-23-28)54(51,44-27(2)38(50)52-3)53-29-17-13-12-14-18-29/h12-14,16-20,26-28H,4-11,15,21-25H2,1-3H3,(H,41,49)(H,42,48)(H,44,51)/t27-,54?/m0/s1.
What are the key properties of methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?
methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 805.74 g/mol, XLogP of 8.54, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1-dodecanoylpyrazole-3-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155229806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).