(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide

C40H54F2N6O8 — CID 127027124

IUPAC(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide
SMILESCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIInChI=1S/C40H54F2N6O8/c1-5-6-7-8-13-33(49)44-29(21-26-19-27(41)22-28(42)20-26)35(50)45-34-25(4)56-40(55)31-12-10-16-47(31)37(52)24(3)43-36(51)32-18-23(2)14-17-48(32)38(53)30-11-9-15-46(30)39(34)54/h8,13,19-20,22-25,29-32,34H,5-7,9-12,14-18,21H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)/b13-8+/t23-,24-,25-,29-,30-,31-,32-,34-/m0/s1
InChIKeyCGQYDRUEFXLUPN-YNNDTZQZSA-N
MW784.90 g/mol
LogP2.28
Rot. Bonds9

About (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide

(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide (PubChem CID 127027124) has the molecular formula C40H54F2N6O8 and a molecular weight of 784.90 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide
PubChem CID127027124
Molecular FormulaC40H54F2N6O8
Molecular Weight784.90 g/mol
Exact Mass784.40
IUPAC Name(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide
SMILESCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIInChI=1S/C40H54F2N6O8/c1-5-6-7-8-13-33(49)44-29(21-26-19-27(41)22-28(42)20-26)35(50)45-34-25(4)56-40(55)31-12-10-16-47(31)37(52)24(3)43-36(51)32-18-23(2)14-17-48(32)38(53)30-11-9-15-46(30)39(34)54/h8,13,19-20,22-25,29-32,34H,5-7,9-12,14-18,21H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)/b13-8+/t23-,24-,25-,29-,30-,31-,32-,34-/m0/s1
InChIKeyCGQYDRUEFXLUPN-YNNDTZQZSA-N
XLogP2.28
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.90
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide 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 (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide?
The IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide (CID 127027124) is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide?
The canonical SMILES for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide is CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C.
What is the InChIKey of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide?
The InChIKey is CGQYDRUEFXLUPN-YNNDTZQZSA-N. The full InChI is InChI=1S/C40H54F2N6O8/c1-5-6-7-8-13-33(49)44-29(21-26-19-27(41)22-28(42)20-26)35(50)45-34-25(4)56-40(55)31-12-10-16-47(31)37(52)24(3)43-36(51)32-18-23(2)14-17-48(32)38(53)30-11-9-15-46(30)39(34)54/h8,13,19-20,22-25,29-32,34H,5-7,9-12,14-18,21H2,1-4H3,(H,43,51)(H,44,49)(H,45,50)/b13-8+/t23-,24-,25-,29-,30-,31-,32-,34-/m0/s1.
What are the key properties of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide?
(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide has a molecular weight of 784.90 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(3S,9S,10S,13S,19S,22S,24S)-10,19,24-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]propan-2-yl]hept-2-enamide is sourced from PubChem (CID 127027124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).