2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid

C29H52N6O7S — CID 161359933

IUPAC2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
SMILESCC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C29H52N6O7S/c1-24(29(39)40)23-25(36)17-15-21-30-27(37)20-16-22-43(41,42)33-28(38)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-26-31-34-35-32-26/h24H,2-23H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H,31,32,34,35)
InChIKeyJHNHXRVQMWTIBE-UHFFFAOYSA-N
MW628.84 g/mol
LogP4.01
Rot. Bonds28

About 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid

2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid (PubChem CID 161359933) has the molecular formula C29H52N6O7S and a molecular weight of 628.84 g/mol. Its IUPAC name is 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
PubChem CID161359933
Molecular FormulaC29H52N6O7S
Molecular Weight628.84 g/mol
Exact Mass628.36
IUPAC Name2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
SMILESCC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C29H52N6O7S/c1-24(29(39)40)23-25(36)17-15-21-30-27(37)20-16-22-43(41,42)33-28(38)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-26-31-34-35-32-26/h24H,2-23H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H,31,32,34,35)
InChIKeyJHNHXRVQMWTIBE-UHFFFAOYSA-N
XLogP4.01
TPSA201.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 162072611
(2R)-2-[3-[[(1S)-1-carboxy-4-oxohexyl]amino]-3-oxopropyl]-4-oxo-7-[4-[19-(2H-tetrazol-5-yl)nonadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 159561648
(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
CID 129288257
2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159772365
N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 67104639
(2S)-2-[[(4S)-4-carboxy-4-[4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616483
N-[4-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175481
(2S)-2-[[(4S)-4-carboxy-4-[6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoylamino]butanoyl]amino]-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 59616538
N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide
CID 90455556
(2R)-2-[3-[[7-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151374
2-[3-[[7-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 162151376
N-[4-[[(5S)-5-amino-7-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175483

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?
The IUPAC name of 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid (CID 161359933) is 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?
The canonical SMILES for 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid is CC(CC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?
The InChIKey is JHNHXRVQMWTIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N6O7S/c1-24(29(39)40)23-25(36)17-15-21-30-27(37)20-16-22-43(41,42)33-28(38)19-14-12-10-8-6-4-2-3-5-7-9-11-13-18-26-31-34-35-32-26/h24H,2-23H2,1H3,(H,30,37)(H,33,38)(H,39,40)(H,31,32,34,35).
What are the key properties of 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid?
2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid has a molecular weight of 628.84 g/mol, XLogP of 4.01, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid is sourced from PubChem (CID 161359933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).