11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one

C36H62F2N8O2 — CID 164968212

IUPAC11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(CCN)CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C36H62F2N8O2/c1-6-29(47)44-18-23(5)45(19-22(44)4)34-26-17-28(38)32-30-25(9-7-11-27(30)37)20-43(16-13-39)15-8-10-24-12-14-40-31(21(2)3)33(24)46(35(26)41-32)36(48)42-34/h6,21-28,30-35,40-41H,1,7-20,39H2,2-5H3,(H,42,48)/t22-,23+,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?,35?/m1/s1
InChIKeySQLGNPHHZBWJQJ-UYVHFCKWSA-N
MW676.94 g/mol
LogP2.90
Rot. Bonds5

About 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one

11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one (PubChem CID 164968212) has the molecular formula C36H62F2N8O2 and a molecular weight of 676.94 g/mol. Its IUPAC name is 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one.

Molecular Properties

Compound Name11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one
PubChem CID164968212
Molecular FormulaC36H62F2N8O2
Molecular Weight676.94 g/mol
Exact Mass676.50
IUPAC Name11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(CCN)CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C36H62F2N8O2/c1-6-29(47)44-18-23(5)45(19-22(44)4)34-26-17-28(38)32-30-25(9-7-11-27(30)37)20-43(16-13-39)15-8-10-24-12-14-40-31(21(2)3)33(24)46(35(26)41-32)36(48)42-34/h6,21-28,30-35,40-41H,1,7-20,39H2,2-5H3,(H,42,48)/t22-,23+,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?,35?/m1/s1
InChIKeySQLGNPHHZBWJQJ-UYVHFCKWSA-N
XLogP2.90
TPSA109.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.94
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
The IUPAC name of 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one (CID 164968212) is 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one.
What is the SMILES notation for 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
The canonical SMILES for 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2CN(CCN)CCCC2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
The InChIKey is SQLGNPHHZBWJQJ-UYVHFCKWSA-N. The full InChI is InChI=1S/C36H62F2N8O2/c1-6-29(47)44-18-23(5)45(19-22(44)4)34-26-17-28(38)32-30-25(9-7-11-27(30)37)20-43(16-13-39)15-8-10-24-12-14-40-31(21(2)3)33(24)46(35(26)41-32)36(48)42-34/h6,21-28,30-35,40-41H,1,7-20,39H2,2-5H3,(H,42,48)/t22-,23+,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?,35?/m1/s1.
What are the key properties of 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one?
11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one has a molecular weight of 676.94 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-aminoethyl)-23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-17,20-difluoro-3-propan-2-yl-1,4,11,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosan-25-one is sourced from PubChem (CID 164968212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).