17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide

C34H56F2N8O3 — CID 164963320

About 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide

17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide (PubChem CID 164963320) has the molecular formula C34H56F2N8O3 and a molecular weight of 662.87 g/mol. Its IUPAC name is 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide.

Molecular Properties

• Compound Name: 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide
• PubChem CID: 164963320
• Molecular Formula: C34H56F2N8O3
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.44
• IUPAC Name: 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide
• SMILES: C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(C(N)=O)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1
• InChI: InChI=1S/C34H56F2N8O3/c1-5-26(45)41-14-15-43(20(4)17-41)31-23-16-25(36)29-27-22(8-6-10-24(27)35)18-42(33(37)46)13-7-9-21-11-12-38-28(19(2)3)30(21)44(32(23)39-29)34(47)40-31/h5,19-25,27-32,38-39H,1,6-18H2,2-4H3,(H2,37,46)(H,40,47)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1
• InChIKey: AILSUKSERHNIFL-HCURTMIUSA-N
• XLogP: 2.63
• TPSA: 126.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide?

The IUPAC name of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide (CID 164963320) is 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide.

What is the SMILES notation for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide?

The canonical SMILES for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(C(N)=O)CCCC2CCNC(C(C)C)C23)[C@@H](C)C1.

What is the InChIKey of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide?

The InChIKey is AILSUKSERHNIFL-HCURTMIUSA-N. The full InChI is InChI=1S/C34H56F2N8O3/c1-5-26(45)41-14-15-43(20(4)17-41)31-23-16-25(36)29-27-22(8-6-10-24(27)35)18-42(33(37)46)13-7-9-21-11-12-38-28(19(2)3)30(21)44(32(23)39-29)34(47)40-31/h5,19-25,27-32,38-39H,1,6-18H2,2-4H3,(H2,37,46)(H,40,47)/t20-,21?,22?,23?,24?,25?,27?,28?,29?,30?,31?,32?/m0/s1.

What are the key properties of 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide?

17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide has a molecular weight of 662.87 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17,20-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-25-oxo-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11-carboxamide is sourced from PubChem (CID 164963320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).