(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate

C20H33N3O8 — CID 123384107

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate
SMILESCC(C)(CCNC(=O)CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCN=O
InChIInChI=1S/C20H33N3O8/c1-19(2,29-13-10-20(3,4)30-14-12-22-28)9-11-21-15(24)5-8-18(27)31-23-16(25)6-7-17(23)26/h6-7,25-26H,5,8-14H2,1-4H3,(H,21,24)
InChIKeyFQPJGAKJMXTWIP-UHFFFAOYSA-N
MW443.50 g/mol
LogP1.89
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate (PubChem CID 123384107) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate
PubChem CID123384107
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate
SMILESCC(C)(CCNC(=O)CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCN=O
InChIInChI=1S/C20H33N3O8/c1-19(2,29-13-10-20(3,4)30-14-12-22-28)9-11-21-15(24)5-8-18(27)31-23-16(25)6-7-17(23)26/h6-7,25-26H,5,8-14H2,1-4H3,(H,21,24)
InChIKeyFQPJGAKJMXTWIP-UHFFFAOYSA-N
XLogP1.89
TPSA148.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(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) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54182966
(2,5-Dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54462503
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate
CID 54500525
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate
CID 90688224
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate
CID 90695646
(2,5-dihydroxypyrrol-1-yl) (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90695787
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate
CID 90695892
(2,5-Dihydroxypyrrol-1-yl) 3-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetyl]amino]propanoate
CID 90729040
(2,5-Dihydroxypyrrol-1-yl) 2-[1,3-bis[2-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]propan-2-yloxy]acetate
CID 90746700

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate (CID 123384107) is (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate is CC(C)(CCNC(=O)CCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCN=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate?
The InChIKey is FQPJGAKJMXTWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-19(2,29-13-10-20(3,4)30-14-12-22-28)9-11-21-15(24)5-8-18(27)31-23-16(25)6-7-17(23)26/h6-7,25-26H,5,8-14H2,1-4H3,(H,21,24).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate has a molecular weight of 443.50 g/mol, XLogP of 1.89, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123384107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).