23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one

C34H36F2N8O4S — CID 164773347

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one (PubChem CID 164773347) has the molecular formula C34H36F2N8O4S and a molecular weight of 690.78 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one.

Molecular Properties

• Compound Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
• PubChem CID: 164773347
• Molecular Formula: C34H36F2N8O4S
• Molecular Weight: 690.78 g/mol
• Exact Mass: 690.25
• IUPAC Name: 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCN(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C
• InChI: InChI=1S/C34H36F2N8O4S/c1-6-27(45)41-17-21(5)42(18-20(41)4)32-23-16-25(36)30-28-24(35)8-7-9-26(28)43-15-14-40(49(43,47)48)13-11-22-10-12-37-29(19(2)3)31(22)44(33(23)38-30)34(46)39-32/h6-10,12,16,19-21H,1,11,13-15,17-18H2,2-5H3/t20-,21+/m1/s1
• InChIKey: RPQRYXGEMLFEMZ-RTWAWAEBSA-N
• XLogP: 3.78
• TPSA: 124.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?

The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one (CID 164773347) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one.

What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?

The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCN(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C.

What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?

The InChIKey is RPQRYXGEMLFEMZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H36F2N8O4S/c1-6-27(45)41-17-21(5)42(18-20(41)4)32-23-16-25(36)30-28-24(35)8-7-9-26(28)43-15-14-40(49(43,47)48)13-11-22-10-12-37-29(19(2)3)31(22)44(33(23)38-30)34(46)39-32/h6-10,12,16,19-21H,1,11,13-15,17-18H2,2-5H3/t20-,21+/m1/s1.

What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one has a molecular weight of 690.78 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,11,17,20,22,27-hexazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one is sourced from PubChem (CID 164773347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).