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

C27H29N5O2S — CID 92500121

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

2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide (PubChem CID 92500121) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 92500121
• Molecular Formula: C27H29N5O2S
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide
• SMILES: CC[C@@]1(C)Cc2ccccc2-c2nc3n(C(C)C)nc(SCC(=O)Nc4ccccc4)n3c(=O)c21
• InChI: InChI=1S/C27H29N5O2S/c1-5-27(4)15-18-11-9-10-14-20(18)23-22(27)24(34)31-25(29-23)32(17(2)3)30-26(31)35-16-21(33)28-19-12-7-6-8-13-19/h6-14,17H,5,15-16H2,1-4H3,(H,28,33)/t27-/m0/s1
• InChIKey: JWXURONWIJIIBY-MHZLTWQESA-N
• XLogP: 5.09
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide (CID 92500121) is 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide is CC[C@@]1(C)Cc2ccccc2-c2nc3n(C(C)C)nc(SCC(=O)Nc4ccccc4)n3c(=O)c21.

What is the InChIKey of 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is JWXURONWIJIIBY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-5-27(4)15-18-11-9-10-14-20(18)23-22(27)24(34)31-25(29-23)32(17(2)3)30-26(31)35-16-21(33)28-19-12-7-6-8-13-19/h6-14,17H,5,15-16H2,1-4H3,(H,28,33)/t27-/m0/s1.

What are the key properties of 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide?

2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 487.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(9S)-9-ethyl-9-methyl-11-oxo-15-propan-2-yl-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 92500121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).