(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate

C35H50F5N5O8 — CID 154995313

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate
SMILESCCCC(=O)NCCCNC(=O)CCC(CCC(C)=O)(CCC(=O)NCCCNC(=O)CC)NC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C35H50F5N5O8/c1-4-9-24(48)42-19-8-21-44-26(50)14-17-35(15-12-22(3)46,16-13-25(49)43-20-7-18-41-23(47)5-2)45-27(51)10-6-11-28(52)53-34-32(39)30(37)29(36)31(38)33(34)40/h4-21H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyBQIFFXOTRKSMFV-UHFFFAOYSA-N
MW763.80 g/mol
LogP3.70
Rot. Bonds26

About (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate (PubChem CID 154995313) has the molecular formula C35H50F5N5O8 and a molecular weight of 763.80 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate
PubChem CID154995313
Molecular FormulaC35H50F5N5O8
Molecular Weight763.80 g/mol
Exact Mass763.36
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate
SMILESCCCC(=O)NCCCNC(=O)CCC(CCC(C)=O)(CCC(=O)NCCCNC(=O)CC)NC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C35H50F5N5O8/c1-4-9-24(48)42-19-8-21-44-26(50)14-17-35(15-12-22(3)46,16-13-25(49)43-20-7-18-41-23(47)5-2)45-27(51)10-6-11-28(52)53-34-32(39)30(37)29(36)31(38)33(34)40/h4-21H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyBQIFFXOTRKSMFV-UHFFFAOYSA-N
XLogP3.70
TPSA188.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.80
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 5-oxo-5-(propylamino)pentanoate
CID 121327582
(2,3,4,5,6-pentafluorophenyl) 5-(2,2-diethoxyethylamino)-5-oxopentanoate
CID 14938940
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
methyl 5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
CID 139430572
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]methoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 169018935
N-[3-(butanoylamino)propyl]butanamide;molecular hydrogen
CID 142492676
ethane;N-(6-oxoheptyl)butanamide
CID 143878068
(2,3,5,6-tetrafluorophenyl) 6-[3-[dimethyl(sulfanyloxy)-λ4-sulfanyl]propylamino]-6-oxohexanoate
CID 165406958
N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
CID 134260809
N-(12-oxotridecyl)propanamide
CID 171540592

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate (CID 154995313) is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate is CCCC(=O)NCCCNC(=O)CCC(CCC(C)=O)(CCC(=O)NCCCNC(=O)CC)NC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate?
The InChIKey is BQIFFXOTRKSMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F5N5O8/c1-4-9-24(48)42-19-8-21-44-26(50)14-17-35(15-12-22(3)46,16-13-25(49)43-20-7-18-41-23(47)5-2)45-27(51)10-6-11-28(52)53-34-32(39)30(37)29(36)31(38)33(34)40/h4-21H2,1-3H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H,45,51).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate has a molecular weight of 763.80 g/mol, XLogP of 3.70, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-(butanoylamino)propylamino]-1,7-dioxo-4-[3-oxo-3-[3-(propanoylamino)propylamino]propyl]octan-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 154995313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).