ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate

C29H43BFN3O8S — CID 142379344

IUPACditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate
SMILESCN1C(N)=NC(C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)C2(C(C(=O)OC(C)(C)C)[C@@H]2C(=O)OC(C)(C)C)S1(=O)=O
InChIInChI=1S/C29H43BFN3O8S/c1-24(2,3)39-21(35)19-20(22(36)40-25(4,5)6)29(19)28(11,33-23(32)34(12)43(29,37)38)17-15-16(13-14-18(17)31)30-41-26(7,8)27(9,10)42-30/h13-15,19-20H,1-12H3,(H2,32,33)/t19-,20?,28?,29?/m1/s1
InChIKeyJUGPMEKCZBMJCU-NIGHCXEGSA-N
MW623.55 g/mol
LogP2.60
Rot. Bonds4

About ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate

ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate (PubChem CID 142379344) has the molecular formula C29H43BFN3O8S and a molecular weight of 623.55 g/mol. Its IUPAC name is ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate
PubChem CID142379344
Molecular FormulaC29H43BFN3O8S
Molecular Weight623.55 g/mol
Exact Mass623.28
IUPAC Nameditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate
SMILESCN1C(N)=NC(C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)C2(C(C(=O)OC(C)(C)C)[C@@H]2C(=O)OC(C)(C)C)S1(=O)=O
InChIInChI=1S/C29H43BFN3O8S/c1-24(2,3)39-21(35)19-20(22(36)40-25(4,5)6)29(19)28(11,33-23(32)34(12)43(29,37)38)17-15-16(13-14-18(17)31)30-41-26(7,8)27(9,10)42-30/h13-15,19-20H,1-12H3,(H2,32,33)/t19-,20?,28?,29?/m1/s1
InChIKeyJUGPMEKCZBMJCU-NIGHCXEGSA-N
XLogP2.60
TPSA146.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142379413
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
CID 145255343
tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;7-[(Z)-1-fluoro-2-iodoethenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;2,2,2-trifluoroacetaldehyde
CID 158061689
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
(7R)-7-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,9-dimethyl-5λ6-thia-8-azaspiro[3.5]non-8-ene 5,5-dioxide
CID 161148890
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CID 167735853
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 171070870
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate (CID 142379344) is ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate is CN1C(N)=NC(C)(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)C2(C(C(=O)OC(C)(C)C)[C@@H]2C(=O)OC(C)(C)C)S1(=O)=O.
What is the InChIKey of ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate?
The InChIKey is JUGPMEKCZBMJCU-NIGHCXEGSA-N. The full InChI is InChI=1S/C29H43BFN3O8S/c1-24(2,3)39-21(35)19-20(22(36)40-25(4,5)6)29(19)28(11,33-23(32)34(12)43(29,37)38)17-15-16(13-14-18(17)31)30-41-26(7,8)27(9,10)42-30/h13-15,19-20H,1-12H3,(H2,32,33)/t19-,20?,28?,29?/m1/s1.
What are the key properties of ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate?
ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate has a molecular weight of 623.55 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate is sourced from PubChem (CID 142379344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).