3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide

C23H27N5O2S — CID 93071847

IUPAC3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NC[C@H](C)c3ccccc3)nnc12
InChIInChI=1S/C23H27N5O2S/c1-15(2)14-27-22(30)21-18(11-12-31-21)28-19(25-26-23(27)28)9-10-20(29)24-13-16(3)17-7-5-4-6-8-17/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,24,29)/t16-/m0/s1
InChIKeyZQPIKDIBVBBBJQ-INIZCTEOSA-N
MW437.57 g/mol
LogP3.61
Rot. Bonds8

About 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide

3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide (PubChem CID 93071847) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide.

Molecular Properties

Compound Name3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
PubChem CID93071847
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
SMILESCC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NC[C@H](C)c3ccccc3)nnc12
InChIInChI=1S/C23H27N5O2S/c1-15(2)14-27-22(30)21-18(11-12-31-21)28-19(25-26-23(27)28)9-10-20(29)24-13-16(3)17-7-5-4-6-8-17/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,24,29)/t16-/m0/s1
InChIKeyZQPIKDIBVBBBJQ-INIZCTEOSA-N
XLogP3.61
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide?
The IUPAC name of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide (CID 93071847) is 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide.
What is the SMILES notation for 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide?
The canonical SMILES for 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide is CC(C)Cn1c(=O)c2sccc2n2c(CCC(=O)NC[C@H](C)c3ccccc3)nnc12.
What is the InChIKey of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide?
The InChIKey is ZQPIKDIBVBBBJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-15(2)14-27-22(30)21-18(11-12-31-21)28-19(25-26-23(27)28)9-10-20(29)24-13-16(3)17-7-5-4-6-8-17/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide?
3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide has a molecular weight of 437.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide is sourced from PubChem (CID 93071847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).