N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C28H32N6O4S — CID 156600798

About N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600798) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600798
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)nc3C)C3CCNC(S1)C23
• InChI: InChI=1S/C28H32N6O4S/c1-15-20(11-12-22(30-15)38-17-7-4-3-5-8-17)34-21-13-14-29-27-23(21)24(33-28(34)37)25(39-27)26(36)32-19-10-6-9-18(19)31-16(2)35/h3-5,7-8,11-12,18-19,21,23,27,29H,6,9-10,13-14H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t18-,19+,21?,23?,27?/m0/s1
• InChIKey: VSKNRUCISIBPRK-LFUNGNBXSA-N
• XLogP: 3.15
• TPSA: 124.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600798) is N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-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,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CC(=O)N[C@H]1CCC[C@H]1NC(=O)C1=C2NC(=O)N(c3ccc(Oc4ccccc4)nc3C)C3CCNC(S1)C23.

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

The InChIKey is VSKNRUCISIBPRK-LFUNGNBXSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-15-20(11-12-22(30-15)38-17-7-4-3-5-8-17)34-21-13-14-29-27-23(21)24(33-28(34)37)25(39-27)26(36)32-19-10-6-9-18(19)31-16(2)35/h3-5,7-8,11-12,18-19,21,23,27,29H,6,9-10,13-14H2,1-2H3,(H,31,35)(H,32,36)(H,33,37)/t18-,19+,21?,23?,27?/m0/s1.

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

N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-acetamidocyclopentyl]-7-(2-methyl-6-phenoxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).