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

C25H42N2O7 — CID 57129237

IUPAC1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O7/c1-5-6-7-8-9-10-11-12-13-14-20(28)26-19(24(32)33-25(2,3)4)15-18-23(31)34-27-21(29)16-17-22(27)30/h16-17,19,29-30H,5-15,18H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyDSIRJAXSZIBHBA-IBGZPJMESA-N
MW482.62 g/mol
LogP4.38
Rot. Bonds16

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

1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 57129237) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate
PubChem CID57129237
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Name1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O7/c1-5-6-7-8-9-10-11-12-13-14-20(28)26-19(24(32)33-25(2,3)4)15-18-23(31)34-27-21(29)16-17-22(27)30/h16-17,19,29-30H,5-15,18H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyDSIRJAXSZIBHBA-IBGZPJMESA-N
XLogP4.38
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.38
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-(dodecanoylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate (CID 57129237) is 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=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-(dodecanoylamino)pentanedioate?
The InChIKey is DSIRJAXSZIBHBA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H42N2O7/c1-5-6-7-8-9-10-11-12-13-14-20(28)26-19(24(32)33-25(2,3)4)15-18-23(31)34-27-21(29)16-17-22(27)30/h16-17,19,29-30H,5-15,18H2,1-4H3,(H,26,28)/t19-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate?
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 482.62 g/mol, XLogP of 4.38, 16 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-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 57129237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).