benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate

C23H32N2O5S — CID 15628381

IUPACbenzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate
SMILESC[C@@H](CN(C)C(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H32N2O5S/c1-16(13-24(4)21(27)30-14-17-8-6-5-7-9-17)20(26)25-19-12-18-10-11-23(19,22(18,2)3)15-31(25,28)29/h5-9,16,18-19H,10-15H2,1-4H3/t16-,18+,19+,23+/m0/s1
InChIKeyGTYIZRAENAHJRT-OSJYTEGDSA-N
MW448.59 g/mol
LogP3.26
Rot. Bonds5

About benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate

benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate (PubChem CID 15628381) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate
PubChem CID15628381
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Namebenzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate
SMILESC[C@@H](CN(C)C(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C23H32N2O5S/c1-16(13-24(4)21(27)30-14-17-8-6-5-7-9-17)20(26)25-19-12-18-10-11-23(19,22(18,2)3)15-31(25,28)29/h5-9,16,18-19H,10-15H2,1-4H3/t16-,18+,19+,23+/m0/s1
InChIKeyGTYIZRAENAHJRT-OSJYTEGDSA-N
XLogP3.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate (CID 15628381) is benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate is C[C@@H](CN(C)C(=O)OCc1ccccc1)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate?
The InChIKey is GTYIZRAENAHJRT-OSJYTEGDSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-16(13-24(4)21(27)30-14-17-8-6-5-7-9-17)20(26)25-19-12-18-10-11-23(19,22(18,2)3)15-31(25,28)29/h5-9,16,18-19H,10-15H2,1-4H3/t16-,18+,19+,23+/m0/s1.
What are the key properties of benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate?
benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate has a molecular weight of 448.59 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 15628381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).