Skip to content

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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(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
SMILESCC(=O)N[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4C)C4CCNC(S2)C34)C1
InChIInChI=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
InChIKeyMYCGEDRIKZRAIA-JUYUGIJASA-N
MW513.66 g/mol
LogP2.75
Rot. Bonds6

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 NameN-[(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 CID156600887
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H]1CC[C@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(C)C)cc4C)C4CCNC(S2)C34)C1
InChIInChI=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
InChIKeyMYCGEDRIKZRAIA-JUYUGIJASA-N
XLogP2.75
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.