(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

C23H38BN3O5 — CID 174106256

IUPAC(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
SMILESCC(N)C(=O)N1CC[C@@]2(C(=O)O)NCC1C2CCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C23H38BN3O5/c1-13(25)19(28)27-9-7-23(20(29)30)15(16(27)12-26-23)6-5-8-24-31-18-11-14-10-17(21(14,2)3)22(18,4)32-24/h13-18,26H,5-12,25H2,1-4H3,(H,29,30)/t13?,14-,15?,16?,17-,18+,22-,23+/m0/s1
InChIKeyOKKNBRNOUKFGDF-FZOVFNLZSA-N
MW447.39 g/mol
LogP1.49
Rot. Bonds6

About (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

(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 (PubChem CID 174106256) has the molecular formula C23H38BN3O5 and a molecular weight of 447.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174106256
Molecular FormulaC23H38BN3O5
Molecular Weight447.39 g/mol
Exact Mass447.29
IUPAC Name(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
SMILESCC(N)C(=O)N1CC[C@@]2(C(=O)O)NCC1C2CCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C23H38BN3O5/c1-13(25)19(28)27-9-7-23(20(29)30)15(16(27)12-26-23)6-5-8-24-31-18-11-14-10-17(21(14,2)3)22(18,4)32-24/h13-18,26H,5-12,25H2,1-4H3,(H,29,30)/t13?,14-,15?,16?,17-,18+,22-,23+/m0/s1
InChIKeyOKKNBRNOUKFGDF-FZOVFNLZSA-N
XLogP1.49
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
2-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]butanedioic acid
CID 134903476
(2S,3R)-3-methyl-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 155793077
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
carbon dioxide;(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
CID 159707909
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
(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
CID 174106402

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(N)C(=O)N1CC[C@@]2(C(=O)O)NCC1C2CCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (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?
The InChIKey is OKKNBRNOUKFGDF-FZOVFNLZSA-N. The full InChI is InChI=1S/C23H38BN3O5/c1-13(25)19(28)27-9-7-23(20(29)30)15(16(27)12-26-23)6-5-8-24-31-18-11-14-10-17(21(14,2)3)22(18,4)32-24/h13-18,26H,5-12,25H2,1-4H3,(H,29,30)/t13?,14-,15?,16?,17-,18+,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174106256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).