tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate

C30H53N3O7 — CID 91148953

IUPACtert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate
SMILESCN(CCNC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C30H53N3O7/c1-30(2,3)39-28(37)18-16-14-12-10-8-6-5-7-9-11-13-15-17-25(34)31-22-24-32(4)23-21-29(38)40-33-26(35)19-20-27(33)36/h19-20,35-36H,5-18,21-24H2,1-4H3,(H,31,34)
InChIKeyXFGZFKQLLBMYQV-UHFFFAOYSA-N
MW567.77 g/mol
LogP5.10
Rot. Bonds22

About tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate

tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate (PubChem CID 91148953) has the molecular formula C30H53N3O7 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate.

Molecular Properties

Compound Nametert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate
PubChem CID91148953
Molecular FormulaC30H53N3O7
Molecular Weight567.77 g/mol
Exact Mass567.39
IUPAC Nametert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate
SMILESCN(CCNC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C30H53N3O7/c1-30(2,3)39-28(37)18-16-14-12-10-8-6-5-7-9-11-13-15-17-25(34)31-22-24-32(4)23-21-29(38)40-33-26(35)19-20-27(33)36/h19-20,35-36H,5-18,21-24H2,1-4H3,(H,31,34)
InChIKeyXFGZFKQLLBMYQV-UHFFFAOYSA-N
XLogP5.10
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
CID 123303776
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
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-methylprop-2-enoylamino)hexanoate
CID 53745223
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-iodoacetyl)amino]hexanoate
CID 53775544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate?
The IUPAC name of tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate (CID 91148953) is tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate.
What is the SMILES notation for tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate?
The canonical SMILES for tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate is CN(CCNC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate?
The InChIKey is XFGZFKQLLBMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O7/c1-30(2,3)39-28(37)18-16-14-12-10-8-6-5-7-9-11-13-15-17-25(34)31-22-24-32(4)23-21-29(38)40-33-26(35)19-20-27(33)36/h19-20,35-36H,5-18,21-24H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate?
tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate has a molecular weight of 567.77 g/mol, XLogP of 5.10, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-[2-[[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-methylamino]ethylamino]-16-oxohexadecanoate is sourced from PubChem (CID 91148953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).