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

C27H30N6O3S — CID 156600723

IUPACN-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(-c4ccccc4)c3)C3CCNC(S1)C23
InChIInChI=1S/C27H30N6O3S/c1-15(34)30-18-8-5-9-19(18)31-25(35)24-23-22-21(11-13-29-26(22)37-24)33(27(36)32-23)17-10-12-28-20(14-17)16-6-3-2-4-7-16/h2-4,6-7,10,12,14,18-19,21-22,26,29H,5,8-9,11,13H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t18-,19+,21?,22?,26?/m1/s1
InChIKeyDHNLLNQFHWKXFM-LAAYDFODSA-N
MW518.64 g/mol
LogP2.71
Rot. Bonds5

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

N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 156600723) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID156600723
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC NameN-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@@H]1NC(=O)C1=C2NC(=O)N(c3ccnc(-c4ccccc4)c3)C3CCNC(S1)C23
InChIInChI=1S/C27H30N6O3S/c1-15(34)30-18-8-5-9-19(18)31-25(35)24-23-22-21(11-13-29-26(22)37-24)33(27(36)32-23)17-10-12-28-20(14-17)16-6-3-2-4-7-16/h2-4,6-7,10,12,14,18-19,21-22,26,29H,5,8-9,11,13H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t18-,19+,21?,22?,26?/m1/s1
InChIKeyDHNLLNQFHWKXFM-LAAYDFODSA-N
XLogP2.71
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 156600723) is N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-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(c3ccnc(-c4ccccc4)c3)C3CCNC(S1)C23.
What is the InChIKey of N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
The InChIKey is DHNLLNQFHWKXFM-LAAYDFODSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-15(34)30-18-8-5-9-19(18)31-25(35)24-23-22-21(11-13-29-26(22)37-24)33(27(36)32-23)17-10-12-28-20(14-17)16-6-3-2-4-7-16/h2-4,6-7,10,12,14,18-19,21-22,26,29H,5,8-9,11,13H2,1H3,(H,30,34)(H,31,35)(H,32,36)/t18-,19+,21?,22?,26?/m1/s1.
What are the key properties of N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?
N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-acetamidocyclopentyl]-6-oxo-7-(2-phenyl-4-pyridinyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 156600723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).