10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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

C34H33N5O9S — CID 53315943

IUPAC10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C34H33N5O9S/c1-6-46-31(41)26-27(32(42)47-7-2)36-33-34(16-25(30(40)45-5)39(33)49(43,44)28-19(3)37-48-20(28)4)23-10-8-9-11-24(23)38(29(26)34)18-22-14-12-21(17-35)13-15-22/h8-15,25,29H,6-7,16,18H2,1-5H3/t25-,29?,34-/m0/s1
InChIKeyDIKQSDIVMVEIBF-XEGNJLKHSA-N
MW687.73 g/mol
LogP3.22
Rot. Bonds9

About 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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

10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 53315943) has the molecular formula C34H33N5O9S and a molecular weight of 687.73 g/mol. Its IUPAC name is 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 Name10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 CID53315943
Molecular FormulaC34H33N5O9S
Molecular Weight687.73 g/mol
Exact Mass687.20
IUPAC Name10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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
SMILESCCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1
InChIInChI=1S/C34H33N5O9S/c1-6-46-31(41)26-27(32(42)47-7-2)36-33-34(16-25(30(40)45-5)39(33)49(43,44)28-19(3)37-48-20(28)4)23-10-8-9-11-24(23)38(29(26)34)18-22-14-12-21(17-35)13-15-22/h8-15,25,29H,6-7,16,18H2,1-5H3/t25-,29?,34-/m0/s1
InChIKeyDIKQSDIVMVEIBF-XEGNJLKHSA-N
XLogP3.22
TPSA181.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 53315943) is 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2c(C)noc2C)C3=N1.
What is the InChIKey of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 DIKQSDIVMVEIBF-XEGNJLKHSA-N. The full InChI is InChI=1S/C34H33N5O9S/c1-6-46-31(41)26-27(32(42)47-7-2)36-33-34(16-25(30(40)45-5)39(33)49(43,44)28-19(3)37-48-20(28)4)23-10-8-9-11-24(23)38(29(26)34)18-22-14-12-21(17-35)13-15-22/h8-15,25,29H,6-7,16,18H2,1-5H3/t25-,29?,34-/m0/s1.
What are the key properties of 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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?
10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 687.73 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O,11-O-diethyl 15-O-methyl (1S,15S)-8-[(4-cyanophenyl)methyl]-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 53315943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).