ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate

C27H28N4O3S — CID 51551205

IUPACethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nn(Cc2ccccc2)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C27H28N4O3S/c1-4-27(3)15-19-13-9-10-14-20(19)23-22(27)24(33)31-25(28-23)30(16-18-11-7-6-8-12-18)29-26(31)35-17-21(32)34-5-2/h6-14H,4-5,15-17H2,1-3H3/t27-/m0/s1
InChIKeyMEDWQYLQBVZRIB-MHZLTWQESA-N
MW488.61 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate

ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate (PubChem CID 51551205) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
PubChem CID51551205
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Nameethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nn(Cc2ccccc2)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C27H28N4O3S/c1-4-27(3)15-19-13-9-10-14-20(19)23-22(27)24(33)31-25(28-23)30(16-18-11-7-6-8-12-18)29-26(31)35-17-21(32)34-5-2/h6-14H,4-5,15-17H2,1-3H3/t27-/m0/s1
InChIKeyMEDWQYLQBVZRIB-MHZLTWQESA-N
XLogP4.49
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate (CID 51551205) is ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate is CCOC(=O)CSc1nn(Cc2ccccc2)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3.
What is the InChIKey of ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
The InChIKey is MEDWQYLQBVZRIB-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-4-27(3)15-19-13-9-10-14-20(19)23-22(27)24(33)31-25(28-23)30(16-18-11-7-6-8-12-18)29-26(31)35-17-21(32)34-5-2/h6-14H,4-5,15-17H2,1-3H3/t27-/m0/s1.
What are the key properties of ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate has a molecular weight of 488.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate is sourced from PubChem (CID 51551205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).