3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one

C32H53F2N9O2 — CID 165002529

About 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one

3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one (PubChem CID 165002529) has the molecular formula C32H53F2N9O2 and a molecular weight of 633.83 g/mol. Its IUPAC name is 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one.

Molecular Properties

• Compound Name: 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one
• PubChem CID: 165002529
• Molecular Formula: C32H53F2N9O2
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.43
• IUPAC Name: 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one
• SMILES: C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2CNNN2CC2CCNC(C(C)C)C23)[C@@H](C)C1
• InChI: InChI=1S/C32H53F2N9O2/c1-5-25(44)40-11-12-41(18(4)15-40)30-21-13-23(34)28-26-20(7-6-8-22(26)33)24-14-36-39-42(24)16-19-9-10-35-27(17(2)3)29(19)43(31(21)37-28)32(45)38-30/h5,17-24,26-31,35-37,39H,1,6-16H2,2-4H3,(H,38,45)/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1
• InChIKey: YOPNDMLUNVORHS-QQGVTDOKSA-N
• XLogP: 1.16
• TPSA: 107.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one?

The IUPAC name of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one (CID 165002529) is 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one.

What is the SMILES notation for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one?

The canonical SMILES for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2C2CNNN2CC2CCNC(C(C)C)C23)[C@@H](C)C1.

What is the InChIKey of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one?

The InChIKey is YOPNDMLUNVORHS-QQGVTDOKSA-N. The full InChI is InChI=1S/C32H53F2N9O2/c1-5-25(44)40-11-12-41(18(4)15-40)30-21-13-23(34)28-26-20(7-6-8-22(26)33)24-14-36-39-42(24)16-19-9-10-35-27(17(2)3)29(19)43(31(21)37-28)32(45)38-30/h5,17-24,26-31,35-37,39H,1,6-16H2,2-4H3,(H,38,45)/t18-,19?,20?,21?,22?,23?,24?,26?,27?,28?,29?,30?,31?/m0/s1.

What are the key properties of 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one?

3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one has a molecular weight of 633.83 g/mol, XLogP of 1.16, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,26-difluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-18-propan-2-yl-10,11,12,17,20,22,27-heptazahexacyclo[18.6.2.02,7.08,12.014,19.024,28]octacosan-21-one is sourced from PubChem (CID 165002529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).