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

C27H28N4O9S — CID 16759836

IUPACtrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESC=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/C27H28N4O9S/c1-7-12-30-17-11-9-8-10-16(17)27-13-18(23(32)37-4)31(41(35,36)21-14(2)29-40-15(21)3)26(27)28-20(25(34)39-6)19(22(27)30)24(33)38-5/h7-11,18,22H,1,12-13H2,2-6H3/t18-,22-,27-/m0/s1
InChIKeyKNBFUHJNIYYTKO-PUIUQNQWSA-N
MW584.61 g/mol
LogP1.55
Rot. Bonds7

About trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759836) has the molecular formula C27H28N4O9S and a molecular weight of 584.61 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759836
Molecular FormulaC27H28N4O9S
Molecular Weight584.61 g/mol
Exact Mass584.16
IUPAC Nametrimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate
SMILESC=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/C27H28N4O9S/c1-7-12-30-17-11-9-8-10-16(17)27-13-18(23(32)37-4)31(41(35,36)21-14(2)29-40-15(21)3)26(27)28-20(25(34)39-6)19(22(27)30)24(33)38-5/h7-11,18,22H,1,12-13H2,2-6H3/t18-,22-,27-/m0/s1
InChIKeyKNBFUHJNIYYTKO-PUIUQNQWSA-N
XLogP1.55
TPSA157.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate 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 trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate (CID 16759836) is trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaene-10,11,15-tricarboxylate is C=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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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 KNBFUHJNIYYTKO-PUIUQNQWSA-N. The full InChI is InChI=1S/C27H28N4O9S/c1-7-12-30-17-11-9-8-10-16(17)27-13-18(23(32)37-4)31(41(35,36)21-14(2)29-40-15(21)3)26(27)28-20(25(34)39-6)19(22(27)30)24(33)38-5/h7-11,18,22H,1,12-13H2,2-6H3/t18-,22-,27-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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 584.61 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-prop-2-enyl-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 16759836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).