(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid

C27H51N7O6S — CID 129288257

IUPAC(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C27H51N7O6S/c28-23(27(37)38)17-14-15-21-29-25(35)20-16-22-41(39,40)32-26(36)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-24-30-33-34-31-24/h23H,1-22,28H2,(H,29,35)(H,32,36)(H,37,38)(H,30,31,33,34)/t23-/m0/s1
InChIKeyNXTOKCWEHAIHTJ-QHCPKHFHSA-N
MW601.82 g/mol
LogP3.13
Rot. Bonds27

About (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid

(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid (PubChem CID 129288257) has the molecular formula C27H51N7O6S and a molecular weight of 601.82 g/mol. Its IUPAC name is (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
PubChem CID129288257
Molecular FormulaC27H51N7O6S
Molecular Weight601.82 g/mol
Exact Mass601.36
IUPAC Name(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O
InChIInChI=1S/C27H51N7O6S/c28-23(27(37)38)17-14-15-21-29-25(35)20-16-22-41(39,40)32-26(36)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-24-30-33-34-31-24/h23H,1-22,28H2,(H,29,35)(H,32,36)(H,37,38)(H,30,31,33,34)/t23-/m0/s1
InChIKeyNXTOKCWEHAIHTJ-QHCPKHFHSA-N
XLogP3.13
TPSA210.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.82
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic 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

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
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
2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 161359933
2-[3-(methylamino)-3-oxopropyl]-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 162072611
N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 67104639
5-amino-2-[[4-carboxy-4-[[2-[2-[2-[[4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 123697479
2-ethyl-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159772365
(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
(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
N-[4-(2-methoxyethylamino)-4-oxobutyl]sulfonyl-4-(2H-tetrazol-5-yl)butanamide
CID 90455556
(2S)-5-amino-2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 139387411
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid (CID 129288257) is (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid is N[C@@H](CCCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
The InChIKey is NXTOKCWEHAIHTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H51N7O6S/c28-23(27(37)38)17-14-15-21-29-25(35)20-16-22-41(39,40)32-26(36)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-24-30-33-34-31-24/h23H,1-22,28H2,(H,29,35)(H,32,36)(H,37,38)(H,30,31,33,34)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
(2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid has a molecular weight of 601.82 g/mol, XLogP of 3.13, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid is sourced from PubChem (CID 129288257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).