(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate

C20H34N2O10 — CID 90714675

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate
SMILESCOCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H34N2O10/c1-15(2)14-16(19(25)32-22-17(23)4-5-18(22)24)21-20(26)31-13-12-30-11-10-29-9-8-28-7-6-27-3/h4-5,15-16,23-24H,6-14H2,1-3H3,(H,21,26)/t16-/m0/s1
InChIKeySNPKKNPXWRRCGS-INIZCTEOSA-N
MW462.50 g/mol
LogP0.69
Rot. Bonds17

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate (PubChem CID 90714675) has the molecular formula C20H34N2O10 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate
PubChem CID90714675
Molecular FormulaC20H34N2O10
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate
SMILESCOCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H34N2O10/c1-15(2)14-16(19(25)32-22-17(23)4-5-18(22)24)21-20(26)31-13-12-30-11-10-29-9-8-28-7-6-27-3/h4-5,15-16,23-24H,6-14H2,1-3H3,(H,21,26)/t16-/m0/s1
InChIKeySNPKKNPXWRRCGS-INIZCTEOSA-N
XLogP0.69
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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) (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)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-(prop-2-enoylamino)hexanoate
CID 53829520
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate (CID 90714675) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate is COCCOCCOCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate?
The InChIKey is SNPKKNPXWRRCGS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34N2O10/c1-15(2)14-16(19(25)32-22-17(23)4-5-18(22)24)21-20(26)31-13-12-30-11-10-29-9-8-28-7-6-27-3/h4-5,15-16,23-24H,6-14H2,1-3H3,(H,21,26)/t16-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate has a molecular weight of 462.50 g/mol, XLogP of 0.69, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonylamino]-4-methylpentanoate is sourced from PubChem (CID 90714675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).