methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate

C25H31FN4O7S — CID 11880096

IUPACmethyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H31FN4O7S/c1-36-20-8-10-21(11-9-20)38(34,35)30-14-12-19(29-25(33)28-18-6-3-5-17(26)15-18)16-22(30)24(32)27-13-4-7-23(31)37-2/h3,5-6,8-11,15,19,22H,4,7,12-14,16H2,1-2H3,(H,27,32)(H2,28,29,33)/t19-,22-/m0/s1
InChIKeyMSMCFUAEHZZXEK-UGKGYDQZSA-N
MW550.61 g/mol
LogP2.25
Rot. Bonds10

About methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate

methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate (PubChem CID 11880096) has the molecular formula C25H31FN4O7S and a molecular weight of 550.61 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate
PubChem CID11880096
Molecular FormulaC25H31FN4O7S
Molecular Weight550.61 g/mol
Exact Mass550.19
IUPAC Namemethyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H31FN4O7S/c1-36-20-8-10-21(11-9-20)38(34,35)30-14-12-19(29-25(33)28-18-6-3-5-17(26)15-18)16-22(30)24(32)27-13-4-7-23(31)37-2/h3,5-6,8-11,15,19,22H,4,7,12-14,16H2,1-2H3,(H,27,32)(H2,28,29,33)/t19-,22-/m0/s1
InChIKeyMSMCFUAEHZZXEK-UGKGYDQZSA-N
XLogP2.25
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 1468399
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[2-(methylamino)propanoyl]piperidine-2-carboxamide
CID 3354734
1-(4-fluorophenyl)sulfonyl-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 43050515
1-[8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
CID 644582
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
[2-(3-fluoroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049171
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 24615813
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
(2S)-N-(3-fluorophenyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 8779300
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
N-[2-(3-methoxyanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 172965242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate (CID 11880096) is methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate?
The InChIKey is MSMCFUAEHZZXEK-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H31FN4O7S/c1-36-20-8-10-21(11-9-20)38(34,35)30-14-12-19(29-25(33)28-18-6-3-5-17(26)15-18)16-22(30)24(32)27-13-4-7-23(31)37-2/h3,5-6,8-11,15,19,22H,4,7,12-14,16H2,1-2H3,(H,27,32)(H2,28,29,33)/t19-,22-/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate?
methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate has a molecular weight of 550.61 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-[(3-fluorophenyl)carbamoylamino]-1-(4-methoxyphenyl)sulfonylpiperidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 11880096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).