methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate

C26H35N3O7S — CID 154455920

IUPACmethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate
SMILESCOC(=O)CN(c1ccc(CNC(=O)CCCCc2ccccc2)cc1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O7S/c1-26(2,3)36-25(32)28-37(33,34)29(19-24(31)35-4)22-16-14-21(15-17-22)18-27-23(30)13-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,14-17H,8-9,12-13,18-19H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyULHJDFTWCXGCOV-UHFFFAOYSA-N
MW533.65 g/mol
LogP3.46
Rot. Bonds12

About methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate

methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate (PubChem CID 154455920) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate
PubChem CID154455920
Molecular FormulaC26H35N3O7S
Molecular Weight533.65 g/mol
Exact Mass533.22
IUPAC Namemethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate
SMILESCOC(=O)CN(c1ccc(CNC(=O)CCCCc2ccccc2)cc1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O7S/c1-26(2,3)36-25(32)28-37(33,34)29(19-24(31)35-4)22-16-14-21(15-17-22)18-27-23(30)13-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,14-17H,8-9,12-13,18-19H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyULHJDFTWCXGCOV-UHFFFAOYSA-N
XLogP3.46
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate with MolForge

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Related Compounds

2-[4-[(butanoylamino)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino]acetic acid
CID 91137740
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
5-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 118398571
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
N-benzyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140705
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid
CID 127027217
methyl 2-(3-phenylpropanoylamino)acetate
CID 3927875
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate?
The IUPAC name of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate (CID 154455920) is methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate.
What is the SMILES notation for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate?
The canonical SMILES for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate is COC(=O)CN(c1ccc(CNC(=O)CCCCc2ccccc2)cc1)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate?
The InChIKey is ULHJDFTWCXGCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-26(2,3)36-25(32)28-37(33,34)29(19-24(31)35-4)22-16-14-21(15-17-22)18-27-23(30)13-9-8-12-20-10-6-5-7-11-20/h5-7,10-11,14-17H,8-9,12-13,18-19H2,1-4H3,(H,27,30)(H,28,32).
What are the key properties of methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate?
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate has a molecular weight of 533.65 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-4-[(5-phenylpentanoylamino)methyl]anilino]acetate is sourced from PubChem (CID 154455920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).