N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide

C38H50F2N6O12S — CID 154612149

IUPACN-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide
SMILESC=CC(c1csc(N2CCOCC2)n1)C(OCC(=O)NCCOCCOCCOCCNC(O)COc1cccc2c1C(=O)N(CC(=O)NC(=O)CC)C2=O)/C(F)=C/F
InChIInChI=1S/C38H50F2N6O12S/c1-3-25(28-24-59-38(43-28)45-10-14-55-15-11-45)35(27(40)20-39)58-23-33(50)42-9-13-54-17-19-56-18-16-53-12-8-41-32(49)22-57-29-7-5-6-26-34(29)37(52)46(36(26)51)21-31(48)44-30(47)4-2/h3,5-7,20,24-25,32,35,41,49H,1,4,8-19,21-23H2,2H3,(H,42,50)(H,44,47,48)/b27-20-
InChIKeyGZBFMEAMLCYHLI-OOAXWGSJSA-N
MW852.91 g/mol
LogP1.22
Rot. Bonds27

About N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide

N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide (PubChem CID 154612149) has the molecular formula C38H50F2N6O12S and a molecular weight of 852.91 g/mol. Its IUPAC name is N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide
PubChem CID154612149
Molecular FormulaC38H50F2N6O12S
Molecular Weight852.91 g/mol
Exact Mass852.32
IUPAC NameN-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide
SMILESC=CC(c1csc(N2CCOCC2)n1)C(OCC(=O)NCCOCCOCCOCCNC(O)COc1cccc2c1C(=O)N(CC(=O)NC(=O)CC)C2=O)/C(F)=C/F
InChIInChI=1S/C38H50F2N6O12S/c1-3-25(28-24-59-38(43-28)45-10-14-55-15-11-45)35(27(40)20-39)58-23-33(50)42-9-13-54-17-19-56-18-16-53-12-8-41-32(49)22-57-29-7-5-6-26-34(29)37(52)46(36(26)51)21-31(48)44-30(47)4-2/h3,5-7,20,24-25,32,35,41,49H,1,4,8-19,21-23H2,2H3,(H,42,50)(H,44,47,48)/b27-20-
InChIKeyGZBFMEAMLCYHLI-OOAXWGSJSA-N
XLogP1.22
TPSA216.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.91
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?
The IUPAC name of N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide (CID 154612149) is N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide.
What is the SMILES notation for N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?
The canonical SMILES for N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide is C=CC(c1csc(N2CCOCC2)n1)C(OCC(=O)NCCOCCOCCOCCNC(O)COc1cccc2c1C(=O)N(CC(=O)NC(=O)CC)C2=O)/C(F)=C/F.
What is the InChIKey of N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?
The InChIKey is GZBFMEAMLCYHLI-OOAXWGSJSA-N. The full InChI is InChI=1S/C38H50F2N6O12S/c1-3-25(28-24-59-38(43-28)45-10-14-55-15-11-45)35(27(40)20-39)58-23-33(50)42-9-13-54-17-19-56-18-16-53-12-8-41-32(49)22-57-29-7-5-6-26-34(29)37(52)46(36(26)51)21-31(48)44-30(47)4-2/h3,5-7,20,24-25,32,35,41,49H,1,4,8-19,21-23H2,2H3,(H,42,50)(H,44,47,48)/b27-20-.
What are the key properties of N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide?
N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide has a molecular weight of 852.91 g/mol, XLogP of 1.22, 27 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[2-[2-[2-[2-[[2-[(1Z)-1,2-difluoro-4-(2-morpholin-4-yl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-hydroxyethoxy]-1,3-dioxoisoindol-2-yl]acetyl]propanamide is sourced from PubChem (CID 154612149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).