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

C29H50N2O7 — CID 57142962

IUPAC5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C29H50N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)30-23(19-22-27(35)37-29(2,3)4)28(36)38-31-25(33)20-21-26(31)34/h20-21,23,33-34H,5-19,22H2,1-4H3,(H,30,32)/t23-/m0/s1
InChIKeyUXBOACVZTSPGPW-QHCPKHFHSA-N
MW538.73 g/mol
LogP5.94
Rot. Bonds20

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

5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate (PubChem CID 57142962) has the molecular formula C29H50N2O7 and a molecular weight of 538.73 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
PubChem CID57142962
Molecular FormulaC29H50N2O7
Molecular Weight538.73 g/mol
Exact Mass538.36
IUPAC Name5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C29H50N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)30-23(19-22-27(35)37-29(2,3)4)28(36)38-31-25(33)20-21-26(31)34/h20-21,23,33-34H,5-19,22H2,1-4H3,(H,30,32)/t23-/m0/s1
InChIKeyUXBOACVZTSPGPW-QHCPKHFHSA-N
XLogP5.94
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.94
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 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate (CID 57142962) is 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
The InChIKey is UXBOACVZTSPGPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H50N2O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(32)30-23(19-22-27(35)37-29(2,3)4)28(36)38-31-25(33)20-21-26(31)34/h20-21,23,33-34H,5-19,22H2,1-4H3,(H,30,32)/t23-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate?
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate has a molecular weight of 538.73 g/mol, XLogP of 5.94, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate is sourced from PubChem (CID 57142962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).