(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid

C44H67N7O11S3 — CID 59471415

IUPAC(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
SMILESNC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)C1)Cc1ccc(O)cc1
InChIInChI=1S/C44H67N7O11S3/c45-44(60)32(25-31-18-20-35(52)21-19-31)26-37(53)33-27-38(54)34(30-64-63-29-33)28-39(55)36(22-23-43(58)59)46-41(56)17-14-24-65(61,62)49-42(57)16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-40-47-50-51-48-40/h18-21,32-34,36,52H,1-17,22-30H2,(H2,45,60)(H,46,56)(H,49,57)(H,58,59)(H,47,48,50,51)/t32-,33+,34+,36+/m1/s1
InChIKeyXYFZJMQOJDHSDU-FGUMVENWSA-N
MW966.26 g/mol
LogP5.33
Rot. Bonds34

About (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid

(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid (PubChem CID 59471415) has the molecular formula C44H67N7O11S3 and a molecular weight of 966.26 g/mol. Its IUPAC name is (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid.

Molecular Properties

Compound Name(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
PubChem CID59471415
Molecular FormulaC44H67N7O11S3
Molecular Weight966.26 g/mol
Exact Mass965.41
IUPAC Name(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid
SMILESNC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)C1)Cc1ccc(O)cc1
InChIInChI=1S/C44H67N7O11S3/c45-44(60)32(25-31-18-20-35(52)21-19-31)26-37(53)33-27-38(54)34(30-64-63-29-33)28-39(55)36(22-23-43(58)59)46-41(56)17-14-24-65(61,62)49-42(57)16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-40-47-50-51-48-40/h18-21,32-34,36,52H,1-17,22-30H2,(H2,45,60)(H,46,56)(H,49,57)(H,58,59)(H,47,48,50,51)/t32-,33+,34+,36+/m1/s1
InChIKeyXYFZJMQOJDHSDU-FGUMVENWSA-N
XLogP5.33
TPSA298.63 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500966.26
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid with MolForge

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Related Compounds

18-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-18-oxooctadecanoic acid
CID 59471381
5-[2-[2-[2-[2-[2-[2-[4-[(4R,7S,10R)-4-amino-10-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5,8-dioxo-1,2-dithia-6-azacycloundec-7-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 59471397
N-[4-(methylamino)-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 67104639
(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-[[(5S)-5-[(3-amino-3-methyl-2-oxobutyl)amino]-6-oxoheptyl]amino]-4-oxobutyl]sulfonyl-16-(2H-tetrazol-5-yl)hexadecanamide
CID 118175481
(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
2-methyl-4-oxo-7-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]heptanoic acid
CID 161359933
potassium [(4R,7R)-7-[(3R,6R)-7-amino-6-[(4-hydroxyphenyl)methyl]-3-[4-[[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxoheptanoyl]-5-oxodithiocan-4-yl]azanide
CID 59471354
(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
(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-[[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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
The IUPAC name of (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid (CID 59471415) is (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid.
What is the SMILES notation for (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
The canonical SMILES for (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid is NC(=O)[C@@H](CC(=O)[C@@H]1CSSC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCc2nn[nH]n2)C(=O)C1)Cc1ccc(O)cc1.
What is the InChIKey of (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
The InChIKey is XYFZJMQOJDHSDU-FGUMVENWSA-N. The full InChI is InChI=1S/C44H67N7O11S3/c45-44(60)32(25-31-18-20-35(52)21-19-31)26-37(53)33-27-38(54)34(30-64-63-29-33)28-39(55)36(22-23-43(58)59)46-41(56)17-14-24-65(61,62)49-42(57)16-13-11-9-7-5-3-1-2-4-6-8-10-12-15-40-47-50-51-48-40/h18-21,32-34,36,52H,1-17,22-30H2,(H2,45,60)(H,46,56)(H,49,57)(H,58,59)(H,47,48,50,51)/t32-,33+,34+,36+/m1/s1.
What are the key properties of (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid?
(4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid has a molecular weight of 966.26 g/mol, XLogP of 5.33, 34 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4R,7R)-7-[(3R)-4-amino-3-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]-5-oxodithiocan-4-yl]-5-oxo-4-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]hexanoic acid is sourced from PubChem (CID 59471415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).