(3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid

C21H39BN4O6S — CID 155627377

IUPAC(3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid
SMILESCC(N)CNS(=O)(=O)N1C[C@H](CCCB2O[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)[C@](N)(C(=O)O)C1
InChIInChI=1S/C21H39BN4O6S/c1-13(23)10-25-33(29,30)26-11-14(21(24,12-26)18(27)28)6-5-7-22-31-17-9-15-8-16(19(15,2)3)20(17,4)32-22/h13-17,25H,5-12,23-24H2,1-4H3,(H,27,28)/t13?,14-,15+,16+,17-,20+,21-/m0/s1
InChIKeyDFOFIDNLYFYBGF-MFIRRYIISA-N
MW486.44 g/mol
LogP0.39
Rot. Bonds9

About (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 155627377) has the molecular formula C21H39BN4O6S and a molecular weight of 486.44 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid
PubChem CID155627377
Molecular FormulaC21H39BN4O6S
Molecular Weight486.44 g/mol
Exact Mass486.27
IUPAC Name(3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid
SMILESCC(N)CNS(=O)(=O)N1C[C@H](CCCB2O[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)[C@](N)(C(=O)O)C1
InChIInChI=1S/C21H39BN4O6S/c1-13(23)10-25-33(29,30)26-11-14(21(24,12-26)18(27)28)6-5-7-22-31-17-9-15-8-16(19(15,2)3)20(17,4)32-22/h13-17,25H,5-12,23-24H2,1-4H3,(H,27,28)/t13?,14-,15+,16+,17-,20+,21-/m0/s1
InChIKeyDFOFIDNLYFYBGF-MFIRRYIISA-N
XLogP0.39
TPSA157.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid
CID 155627323
(3R,4S)-3-amino-1-[[(1R,2R)-2-aminocyclopropyl]sulfamoyl]-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid
CID 164837678
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid
CID 155627375
(5R)-2-(2-aminopropanoyl)-8-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-2,6-diazabicyclo[3.2.1]octane-5-carboxylic acid
CID 174106256
trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid
CID 153039371
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)sulfamoyl]-4-[3-[4,4-bis(carboxymethyl)-5-oxo-1,3,2-dioxaborolan-2-yl]propyl]pyrrolidine-3-carboxylic acid
CID 155627395
methyl (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
CID 155793066
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid (CID 155627377) is (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid is CC(N)CNS(=O)(=O)N1C[C@H](CCCB2O[C@H]3C[C@H]4C[C@H](C4(C)C)[C@@]3(C)O2)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DFOFIDNLYFYBGF-MFIRRYIISA-N. The full InChI is InChI=1S/C21H39BN4O6S/c1-13(23)10-25-33(29,30)26-11-14(21(24,12-26)18(27)28)6-5-7-22-31-17-9-15-8-16(19(15,2)3)20(17,4)32-22/h13-17,25H,5-12,23-24H2,1-4H3,(H,27,28)/t13?,14-,15+,16+,17-,20+,21-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 486.44 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-aminopropylsulfamoyl)-4-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).