22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide

C36H60F2N8O3 — CID 164954476

IUPAC22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C(=O)N(C)C)CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C36H60F2N8O3/c1-8-28(47)44-18-22(5)45(19-21(44)4)33-24-17-26(38)31-29-25(37)12-9-13-27(29)43(36(49)42(6)7)16-10-11-23-14-15-39-30(20(2)3)32(23)46(34(24)40-31)35(48)41-33/h8,20-27,29-34,39-40H,1,9-19H2,2-7H3,(H,41,48)/t21-,22+,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyLQEPEAQAXFBZDS-ZSFKTPRKSA-N
MW690.93 g/mol
LogP3.37
Rot. Bonds3

About 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide

22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide (PubChem CID 164954476) has the molecular formula C36H60F2N8O3 and a molecular weight of 690.93 g/mol. Its IUPAC name is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide.

Molecular Properties

Compound Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide
PubChem CID164954476
Molecular FormulaC36H60F2N8O3
Molecular Weight690.93 g/mol
Exact Mass690.48
IUPAC Name22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide
SMILESC=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C(=O)N(C)C)CCCC2CCNC(C(C)C)C23)C[C@H]1C
InChIInChI=1S/C36H60F2N8O3/c1-8-28(47)44-18-22(5)45(19-21(44)4)33-24-17-26(38)31-29-25(37)12-9-13-27(29)43(36(49)42(6)7)16-10-11-23-14-15-39-30(20(2)3)32(23)46(34(24)40-31)35(48)41-33/h8,20-27,29-34,39-40H,1,9-19H2,2-7H3,(H,41,48)/t21-,22+,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?/m1/s1
InChIKeyLQEPEAQAXFBZDS-ZSFKTPRKSA-N
XLogP3.37
TPSA103.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.93
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
The IUPAC name of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide (CID 164954476) is 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide.
What is the SMILES notation for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
The canonical SMILES for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide is C=CC(=O)N1C[C@H](C)N(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2N(C(=O)N(C)C)CCCC2CCNC(C(C)C)C23)C[C@H]1C.
What is the InChIKey of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
The InChIKey is LQEPEAQAXFBZDS-ZSFKTPRKSA-N. The full InChI is InChI=1S/C36H60F2N8O3/c1-8-28(47)44-18-22(5)45(19-21(44)4)33-24-17-26(38)31-29-25(37)12-9-13-27(29)43(36(49)42(6)7)16-10-11-23-14-15-39-30(20(2)3)32(23)46(34(24)40-31)35(48)41-33/h8,20-27,29-34,39-40H,1,9-19H2,2-7H3,(H,41,48)/t21-,22+,23?,24?,25?,26?,27?,29?,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide?
22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide has a molecular weight of 690.93 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-16,19-difluoro-N,N-dimethyl-24-oxo-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosane-11-carboxamide is sourced from PubChem (CID 164954476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).