23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

C33H36F2N8O3S — CID 164772838

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (PubChem CID 164772838) has the molecular formula C33H36F2N8O3S and a molecular weight of 662.77 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

Molecular Properties

• Compound Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
• PubChem CID: 164772838
• Molecular Formula: C33H36F2N8O3S
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.26
• IUPAC Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
• SMILES: [H]N=S1(=O)CCCNc2cccc(F)c2-c2nc3c(cc2F)c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)nc(=O)n3-c2c1ccnc2C(C)C
• InChI: InChI=1S/C33H36F2N8O3S/c1-6-26(44)41-16-20(5)42(17-19(41)4)31-21-15-23(35)29-27-22(34)9-7-10-24(27)37-12-8-14-47(36,46)25-11-13-38-28(18(2)3)30(25)43(32(21)39-29)33(45)40-31/h6-7,9-11,13,15,18-20,36-37H,1,8,12,14,16-17H2,2-5H3/t19-,20+,47?/m1/s1
• InChIKey: WUPAFNVQKRPSKC-KFUDFEAUSA-N
• XLogP: 5.08
• TPSA: 137.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one (CID 164772838) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one.

What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is [H]N=S1(=O)CCCNc2cccc(F)c2-c2nc3c(cc2F)c(N2C[C@@H](C)N(C(=O)C=C)C[C@@H]2C)nc(=O)n3-c2c1ccnc2C(C)C.

What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

The InChIKey is WUPAFNVQKRPSKC-KFUDFEAUSA-N. The full InChI is InChI=1S/C33H36F2N8O3S/c1-6-26(44)41-16-20(5)42(17-19(41)4)31-21-15-23(35)29-27-22(34)9-7-10-24(27)37-12-8-14-47(36,46)25-11-13-38-28(18(2)3)30(25)43(32(21)39-29)33(45)40-31/h6-7,9-11,13,15,18-20,36-37H,1,8,12,14,16-17H2,2-5H3/t19-,20+,47?/m1/s1.

What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one?

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one has a molecular weight of 662.77 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-8-imino-8-oxo-3-propan-2-yl-8λ6-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one is sourced from PubChem (CID 164772838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).