(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

C21H37BN4O6S — CID 164837678

IUPAC(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
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@H]4CN(S(=O)(=O)N[C@@H]5C[C@H]5N)C[C@@]4(N)C(=O)O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C21H37BN4O6S/c1-19(2)13-7-16(19)20(3)17(8-13)31-22(32-20)6-4-5-12-10-26(11-21(12,24)18(27)28)33(29,30)25-15-9-14(15)23/h12-17,25H,4-11,23-24H2,1-3H3,(H,27,28)/t12-,13+,14+,15+,16+,17-,20+,21-/m0/s1
InChIKeyXGBWEADLJDKOPP-OLRBHQIYSA-N
MW484.43 g/mol
LogP0.14
Rot. Bonds8

About (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

(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 (PubChem CID 164837678) has the molecular formula C21H37BN4O6S and a molecular weight of 484.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164837678
Molecular FormulaC21H37BN4O6S
Molecular Weight484.43 g/mol
Exact Mass484.25
IUPAC Name(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
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC[C@H]4CN(S(=O)(=O)N[C@@H]5C[C@H]5N)C[C@@]4(N)C(=O)O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C21H37BN4O6S/c1-19(2)13-7-16(19)20(3)17(8-13)31-22(32-20)6-4-5-12-10-26(11-21(12,24)18(27)28)33(29,30)25-15-9-14(15)23/h12-17,25H,4-11,23-24H2,1-3H3,(H,27,28)/t12-,13+,14+,15+,16+,17-,20+,21-/m0/s1
InChIKeyXGBWEADLJDKOPP-OLRBHQIYSA-N
XLogP0.14
TPSA157.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 50.14
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-[[(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 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-(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
(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
(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
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
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
(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethylsulfamoyl]-4-[3-(5-carboxy-5-methyl-4-oxo-1,3,2-dioxaborinan-2-yl)propyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1S,2S)-2-aminocyclopropyl]sulfamoyl]-4-[3-(5-carboxy-5-methyl-4-oxo-1,3,2-dioxaborinan-2-yl)propyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[[(1R,2R)-2-aminocyclopropyl]sulfamoyl]-4-[3-(5-carboxy-5-methyl-4-oxo-1,3,2-dioxaborinan-2-yl)propyl]pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-[3-(5-carboxy-5-methyl-4-oxo-1,3,2-dioxaborinan-2-yl)propyl]pyrrolidine-3-carboxylic acid;tetrakis(carbon dioxide)
CID 167607622
(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627487
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2C[C@@H]3OB(CCC[C@H]4CN(S(=O)(=O)N[C@@H]5C[C@H]5N)C[C@@]4(N)C(=O)O)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is XGBWEADLJDKOPP-OLRBHQIYSA-N. The full InChI is InChI=1S/C21H37BN4O6S/c1-19(2)13-7-16(19)20(3)17(8-13)31-22(32-20)6-4-5-12-10-26(11-21(12,24)18(27)28)33(29,30)25-15-9-14(15)23/h12-17,25H,4-11,23-24H2,1-3H3,(H,27,28)/t12-,13+,14+,15+,16+,17-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.43 g/mol, XLogP of 0.14, 8 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-[[(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 is sourced from PubChem (CID 164837678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).