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

C26H35N5O4S — CID 156600887

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

N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600887) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 156600887
• Molecular Formula: C26H35N5O4S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: CC(=O)N[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4C)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C26H35N5O4S/c1-13(2)35-18-7-8-19(14(3)11-18)31-20-9-10-27-25-21(20)22(30-26(31)34)23(36-25)24(33)29-17-6-5-16(12-17)28-15(4)32/h7-8,11,13,16-17,20-21,25,27H,5-6,9-10,12H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)/t16-,17+,20?,21?,25?/m1/s1
• InChIKey: MYCGEDRIKZRAIA-JUYUGIJASA-N
• XLogP: 2.75
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600887) is N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-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-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is CC(=O)N[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4C)C4CCNC(S2)C34)C1.

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

The InChIKey is MYCGEDRIKZRAIA-JUYUGIJASA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-13(2)35-18-7-8-19(14(3)11-18)31-20-9-10-27-25-21(20)22(30-26(31)34)23(36-25)24(33)29-17-6-5-16(12-17)28-15(4)32/h7-8,11,13,16-17,20-21,25,27H,5-6,9-10,12H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)/t16-,17+,20?,21?,25?/m1/s1.

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

N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-acetamidocyclopentyl]-7-(2-methyl-4-propan-2-yloxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).