N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C26H34BN5O6S — CID 90275206

IUPACN-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N[C@@H](Cc1cccc2c1OC(C)(C)OC2=O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C26H34BN5O6S/c1-24(2)15-11-17(24)26(5)18(12-15)37-27(38-26)19(28-20(33)13-39-23-29-30-31-32(23)6)10-14-8-7-9-16-21(14)35-25(3,4)36-22(16)34/h7-9,15,17-19H,10-13H2,1-6H3,(H,28,33)/t15-,17-,18+,19-,26-/m0/s1
InChIKeyRNYLBRWCHIEFKM-CKLPHUHOSA-N
MW555.47 g/mol
LogP2.58
Rot. Bonds7

About N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 90275206) has the molecular formula C26H34BN5O6S and a molecular weight of 555.47 g/mol. Its IUPAC name is N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID90275206
Molecular FormulaC26H34BN5O6S
Molecular Weight555.47 g/mol
Exact Mass555.23
IUPAC NameN-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N[C@@H](Cc1cccc2c1OC(C)(C)OC2=O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C26H34BN5O6S/c1-24(2)15-11-17(24)26(5)18(12-15)37-27(38-26)19(28-20(33)13-39-23-29-30-31-32(23)6)10-14-8-7-9-16-21(14)35-25(3,4)36-22(16)34/h7-9,15,17-19H,10-13H2,1-6H3,(H,28,33)/t15-,17-,18+,19-,26-/m0/s1
InChIKeyRNYLBRWCHIEFKM-CKLPHUHOSA-N
XLogP2.58
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 90275206) is N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)N[C@@H](Cc1cccc2c1OC(C)(C)OC2=O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is RNYLBRWCHIEFKM-CKLPHUHOSA-N. The full InChI is InChI=1S/C26H34BN5O6S/c1-24(2)15-11-17(24)26(5)18(12-15)37-27(38-26)19(28-20(33)13-39-23-29-30-31-32(23)6)10-14-8-7-9-16-21(14)35-25(3,4)36-22(16)34/h7-9,15,17-19H,10-13H2,1-6H3,(H,28,33)/t15-,17-,18+,19-,26-/m0/s1.
What are the key properties of N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 555.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-(2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 90275206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).