(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate

C30H49F2N3O7 — CID 123212089

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
SMILESC=CCCCCC(CC(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)C(F)(F)CC
InChIInChI=1S/C30H49F2N3O7/c1-7-9-10-11-12-22(30(31,32)8-2)21-24(37)34-28(3,4)18-20-41-29(5,6)17-19-33-23(36)13-16-27(40)42-35-25(38)14-15-26(35)39/h7,14-15,22,38-39H,1,8-13,16-21H2,2-6H3,(H,33,36)(H,34,37)
InChIKeyHNQOJWQZNLKIHU-UHFFFAOYSA-N
MW601.73 g/mol
LogP5.02
Rot. Bonds21

About (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate (PubChem CID 123212089) has the molecular formula C30H49F2N3O7 and a molecular weight of 601.73 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
PubChem CID123212089
Molecular FormulaC30H49F2N3O7
Molecular Weight601.73 g/mol
Exact Mass601.35
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
SMILESC=CCCCCC(CC(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)C(F)(F)CC
InChIInChI=1S/C30H49F2N3O7/c1-7-9-10-11-12-22(30(31,32)8-2)21-24(37)34-28(3,4)18-20-41-29(5,6)17-19-33-23(36)13-16-27(40)42-35-25(38)14-15-26(35)39/h7,14-15,22,38-39H,1,8-13,16-21H2,2-6H3,(H,33,36)(H,34,37)
InChIKeyHNQOJWQZNLKIHU-UHFFFAOYSA-N
XLogP5.02
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
CID 123303776
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-4-oxobutanoate
CID 123584274
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123912331
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-hexyl-3-oxodecanoyl)amino]hexanoate
CID 53949978
Tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
CID 90800379
Tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate
CID 90987406
(2,5-Dihydroxypyrrol-1-yl) 2-(2-hexyldecanoylamino)acetate
CID 91239225
Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
CID 91251193
(2,5-Dihydroxypyrrol-1-yl) 2-[2-(2-hexyldecanoylamino)ethoxy]ethyl carbonate
CID 91491182
Cyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
CID 123141812
(2,5-Dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
CID 123429100

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate (CID 123212089) is (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate is C=CCCCCC(CC(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)C(F)(F)CC.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate?
The InChIKey is HNQOJWQZNLKIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49F2N3O7/c1-7-9-10-11-12-22(30(31,32)8-2)21-24(37)34-28(3,4)18-20-41-29(5,6)17-19-33-23(36)13-16-27(40)42-35-25(38)14-15-26(35)39/h7,14-15,22,38-39H,1,8-13,16-21H2,2-6H3,(H,33,36)(H,34,37).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate has a molecular weight of 601.73 g/mol, XLogP of 5.02, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123212089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).