N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide

C29H46BCl2NO5SSi — CID 164806366

IUPACN-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CC[C@@H](CC(=O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)NC(=O)Cc4cccs4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C29H46BCl2NO5SSi/c1-27(2,3)40(7,8)37-19(16-21(34)26(31)32)11-12-24(33-25(35)17-20-10-9-13-39-20)30-36-23-15-18-14-22(28(18,4)5)29(23,6)38-30/h9-10,13,18-19,22-24,26H,11-12,14-17H2,1-8H3,(H,33,35)/t18-,19-,22-,23+,24-,29-/m0/s1
InChIKeyCNDPNASVIABYMZ-DFDUXADSSA-N
MW630.56 g/mol
LogP6.98
Rot. Bonds12

About N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide

N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide (PubChem CID 164806366) has the molecular formula C29H46BCl2NO5SSi and a molecular weight of 630.56 g/mol. Its IUPAC name is N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide
PubChem CID164806366
Molecular FormulaC29H46BCl2NO5SSi
Molecular Weight630.56 g/mol
Exact Mass629.23
IUPAC NameN-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CC[C@@H](CC(=O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)NC(=O)Cc4cccs4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C29H46BCl2NO5SSi/c1-27(2,3)40(7,8)37-19(16-21(34)26(31)32)11-12-24(33-25(35)17-20-10-9-13-39-20)30-36-23-15-18-14-22(28(18,4)5)29(23,6)38-30/h9-10,13,18-19,22-24,26H,11-12,14-17H2,1-8H3,(H,33,35)/t18-,19-,22-,23+,24-,29-/m0/s1
InChIKeyCNDPNASVIABYMZ-DFDUXADSSA-N
XLogP6.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide (CID 164806366) is N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](CC[C@@H](CC(=O)C(Cl)Cl)O[Si](C)(C)C(C)(C)C)NC(=O)Cc4cccs4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide?
The InChIKey is CNDPNASVIABYMZ-DFDUXADSSA-N. The full InChI is InChI=1S/C29H46BCl2NO5SSi/c1-27(2,3)40(7,8)37-19(16-21(34)26(31)32)11-12-24(33-25(35)17-20-10-9-13-39-20)30-36-23-15-18-14-22(28(18,4)5)29(23,6)38-30/h9-10,13,18-19,22-24,26H,11-12,14-17H2,1-8H3,(H,33,35)/t18-,19-,22-,23+,24-,29-/m0/s1.
What are the key properties of N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide?
N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide has a molecular weight of 630.56 g/mol, XLogP of 6.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dichloro-6-oxo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 164806366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).