trimethyl (1S,9R,15S)-8-benzyl-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

C31H30N4O9S — CID 16759756

IUPACtrimethyl (1S,9R,15S)-8-benzyl-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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C31H30N4O9S/c1-17-25(18(2)44-33-17)45(39,40)35-22(27(36)41-3)15-31-20-13-9-10-14-21(20)34(16-19-11-7-6-8-12-19)26(31)23(28(37)42-4)24(29(38)43-5)32-30(31)35/h6-14,22,26H,15-16H2,1-5H3/t22-,26-,31-/m0/s1
InChIKeyJQGFPQPWGDXCRR-XHTHIGMCSA-N
MW634.67 g/mol
LogP2.57
Rot. Bonds7

About trimethyl (1S,9R,15S)-8-benzyl-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-benzyl-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 16759756) has the molecular formula C31H30N4O9S and a molecular weight of 634.67 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-8-benzyl-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-benzyl-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 CID16759756
Molecular FormulaC31H30N4O9S
Molecular Weight634.67 g/mol
Exact Mass634.17
IUPAC Nametrimethyl (1S,9R,15S)-8-benzyl-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
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C31H30N4O9S/c1-17-25(18(2)44-33-17)45(39,40)35-22(27(36)41-3)15-31-20-13-9-10-14-21(20)34(16-19-11-7-6-8-12-19)26(31)23(28(37)42-4)24(29(38)43-5)32-30(31)35/h6-14,22,26H,15-16H2,1-5H3/t22-,26-,31-/m0/s1
InChIKeyJQGFPQPWGDXCRR-XHTHIGMCSA-N
XLogP2.57
TPSA157.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trimethyl (1S,9R,15S)-8-benzyl-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-benzyl-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-benzyl-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 16759756) is trimethyl (1S,9R,15S)-8-benzyl-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-benzyl-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-benzyl-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 COC(=O)C1=C(C(=O)OC)[C@@H]2N(Cc3ccccc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1.
What is the InChIKey of trimethyl (1S,9R,15S)-8-benzyl-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 JQGFPQPWGDXCRR-XHTHIGMCSA-N. The full InChI is InChI=1S/C31H30N4O9S/c1-17-25(18(2)44-33-17)45(39,40)35-22(27(36)41-3)15-31-20-13-9-10-14-21(20)34(16-19-11-7-6-8-12-19)26(31)23(28(37)42-4)24(29(38)43-5)32-30(31)35/h6-14,22,26H,15-16H2,1-5H3/t22-,26-,31-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-8-benzyl-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-benzyl-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 634.67 g/mol, XLogP of 2.57, 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)-8-benzyl-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 16759756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).