N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C27H30N4O4S — CID 156600512

About N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600512) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600512
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCC[C@H]3O)SC3NCCC1C23
• InChI: InChI=1S/C27H30N4O4S/c1-15-14-17(35-16-6-3-2-4-7-16)10-11-19(15)31-20-12-13-28-26-22(20)23(30-27(31)34)24(36-26)25(33)29-18-8-5-9-21(18)32/h2-4,6-7,10-11,14,18,20-22,26,28,32H,5,8-9,12-13H2,1H3,(H,29,33)(H,30,34)/t18-,20?,21-,22?,26?/m1/s1
• InChIKey: ZPLBLIBBGYVRBK-BNTPVSSKSA-N
• XLogP: 3.61
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600512) is N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3CCC[C@H]3O)SC3NCCC1C23.

What is the InChIKey of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is ZPLBLIBBGYVRBK-BNTPVSSKSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-15-14-17(35-16-6-3-2-4-7-16)10-11-19(15)31-20-12-13-28-26-22(20)23(30-27(31)34)24(36-26)25(33)29-18-8-5-9-21(18)32/h2-4,6-7,10-11,14,18,20-22,26,28,32H,5,8-9,12-13H2,1H3,(H,29,33)(H,30,34)/t18-,20?,21-,22?,26?/m1/s1.

What are the key properties of N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-hydroxycyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).