trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

C28H28N4O9S — CID 16759849

IUPACtrimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4c(C)noc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIInChI=1S/C28H28N4O9S/c1-7-8-13-31-18-12-10-9-11-17(18)28-14-19(24(33)38-4)32(42(36,37)22-15(2)30-41-16(22)3)27(28)29-21(26(35)40-6)20(23(28)31)25(34)39-5/h9-12,19,23H,13-14H2,1-6H3/t19-,23-,28-/m0/s1
InChIKeyLVANDMNWYNUHCP-AMAALNMCSA-N
MW596.62 g/mol
LogP1.39
Rot. Bonds6

About trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate

trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759849) has the molecular formula C28H28N4O9S and a molecular weight of 596.62 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759849
Molecular FormulaC28H28N4O9S
Molecular Weight596.62 g/mol
Exact Mass596.16
IUPAC Nametrimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESCC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4c(C)noc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIInChI=1S/C28H28N4O9S/c1-7-8-13-31-18-12-10-9-11-17(18)28-14-19(24(33)38-4)32(42(36,37)22-15(2)30-41-16(22)3)27(28)29-21(26(35)40-6)20(23(28)31)25(34)39-5/h9-12,19,23H,13-14H2,1-6H3/t19-,23-,28-/m0/s1
InChIKeyLVANDMNWYNUHCP-AMAALNMCSA-N
XLogP1.39
TPSA157.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 16759849) is trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate.
What is the SMILES notation for trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is CC#CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c4c(C)noc4C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13.
What is the InChIKey of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is LVANDMNWYNUHCP-AMAALNMCSA-N. The full InChI is InChI=1S/C28H28N4O9S/c1-7-8-13-31-18-12-10-9-11-17(18)28-14-19(24(33)38-4)32(42(36,37)22-15(2)30-41-16(22)3)27(28)29-21(26(35)40-6)20(23(28)31)25(34)39-5/h9-12,19,23H,13-14H2,1-6H3/t19-,23-,28-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 596.62 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-8-but-2-ynyl-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 16759849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).