1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate

C23H38N2O7 — CID 57060381

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate
SMILESCCCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O7/c1-5-6-7-8-9-10-11-12-18(26)24-17(22(30)31-23(2,3)4)13-16-21(29)32-25-19(27)14-15-20(25)28/h14-15,17,27-28H,5-13,16H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyWNAIIUIRUIWPCW-KRWDZBQOSA-N
MW454.56 g/mol
LogP3.60
Rot. Bonds14

About 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate (PubChem CID 57060381) has the molecular formula C23H38N2O7 and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate
PubChem CID57060381
Molecular FormulaC23H38N2O7
Molecular Weight454.56 g/mol
Exact Mass454.27
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate
SMILESCCCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C23H38N2O7/c1-5-6-7-8-9-10-11-12-18(26)24-17(22(30)31-23(2,3)4)13-16-21(29)32-25-19(27)14-15-20(25)28/h14-15,17,27-28H,5-13,16H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyWNAIIUIRUIWPCW-KRWDZBQOSA-N
XLogP3.60
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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) 6-(nona-3,5-diynoylamino)-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123293423
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
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) (2S)-6-amino-2-[(2-bromoacetyl)amino]hexanoate
CID 53781008
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-dihydroxypyrrol-1-yl) 2-[[(3S)-3-acetyloxy-7-(diaminomethylideneamino)heptanoyl]amino]acetate
CID 53916862

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate (CID 57060381) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate is CCCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate?
The InChIKey is WNAIIUIRUIWPCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H38N2O7/c1-5-6-7-8-9-10-11-12-18(26)24-17(22(30)31-23(2,3)4)13-16-21(29)32-25-19(27)14-15-20(25)28/h14-15,17,27-28H,5-13,16H2,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate has a molecular weight of 454.56 g/mol, XLogP of 3.60, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(decanoylamino)pentanedioate is sourced from PubChem (CID 57060381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).