18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione

C33H53F2N7O3S — CID 164972276

About 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione

18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione (PubChem CID 164972276) has the molecular formula C33H53F2N7O3S and a molecular weight of 665.90 g/mol. Its IUPAC name is 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione.

Molecular Properties

• Compound Name: 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione
• PubChem CID: 164972276
• Molecular Formula: C33H53F2N7O3S
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.39
• IUPAC Name: 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione
• SMILES: C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2SCCCC(=O)NC2CCNC(C(C)C)C23)[C@H](C)C1
• InChI: InChI=1S/C33H53F2N7O3S/c1-5-26(44)40-13-14-41(19(4)17-40)31-20-16-22(35)29-27-21(34)8-6-9-24(27)46-15-7-10-25(43)37-23-11-12-36-28(18(2)3)30(23)42(32(20)38-29)33(45)39-31/h5,18-24,27-32,36,38H,1,6-17H2,2-4H3,(H,37,43)(H,39,45)/t19-,20?,21?,22?,23?,24?,27?,28?,29?,30?,31?,32?/m1/s1
• InChIKey: MDZYYVLHSFVUKK-BOHCPUIYSA-N
• XLogP: 2.60
• TPSA: 109.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione?

The IUPAC name of 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione (CID 164972276) is 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione.

What is the SMILES notation for 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione?

The canonical SMILES for 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2SCCCC(=O)NC2CCNC(C(C)C)C23)[C@H](C)C1.

What is the InChIKey of 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione?

The InChIKey is MDZYYVLHSFVUKK-BOHCPUIYSA-N. The full InChI is InChI=1S/C33H53F2N7O3S/c1-5-26(44)40-13-14-41(19(4)17-40)31-20-16-22(35)29-27-21(34)8-6-9-24(27)46-15-7-10-25(43)37-23-11-12-36-28(18(2)3)30(23)42(32(20)38-29)33(45)39-31/h5,18-24,27-32,36,38H,1,6-17H2,2-4H3,(H,37,43)(H,39,45)/t19-,20?,21?,22?,23?,24?,27?,28?,29?,30?,31?,32?/m1/s1.

What are the key properties of 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione?

18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione has a molecular weight of 665.90 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21-difluoro-24-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-13-thia-1,4,8,25,28-pentazapentacyclo[18.6.2.02,7.014,19.023,27]octacosane-9,26-dione is sourced from PubChem (CID 164972276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).