4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid

C29H29NO9Se2 — CID 175463375

IUPAC4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2[se]c(C(=O)CCC(=O)O)cc2cc1NCCCOc1cc2cc(C(=O)CCC(=O)O)[se]c2cc1OC
InChIInChI=1S/C29H29NO9Se2/c1-37-21-14-24-16(12-26(40-24)19(31)4-6-28(33)34)10-18(21)30-8-3-9-39-23-11-17-13-27(20(32)5-7-29(35)36)41-25(17)15-22(23)38-2/h10-15,30H,3-9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyWROWVXLVFFPVIX-UHFFFAOYSA-N
MW693.47 g/mol
LogP4.10
Rot. Bonds16

About 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid (PubChem CID 175463375) has the molecular formula C29H29NO9Se2 and a molecular weight of 693.47 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid
PubChem CID175463375
Molecular FormulaC29H29NO9Se2
Molecular Weight693.47 g/mol
Exact Mass695.02
IUPAC Name4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2[se]c(C(=O)CCC(=O)O)cc2cc1NCCCOc1cc2cc(C(=O)CCC(=O)O)[se]c2cc1OC
InChIInChI=1S/C29H29NO9Se2/c1-37-21-14-24-16(12-26(40-24)19(31)4-6-28(33)34)10-18(21)30-8-3-9-39-23-11-17-13-27(20(32)5-7-29(35)36)41-25(17)15-22(23)38-2/h10-15,30H,3-9H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyWROWVXLVFFPVIX-UHFFFAOYSA-N
XLogP4.10
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.47
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide
CID 175904366
4-[5-[3-[[2-(3-carboxypentanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-2-ethyl-4-oxobutanoic acid
CID 175904472
(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 170776979
4-(2,4-dimethoxy-3-methylanilino)butanoic acid
CID 115218452
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815
4-(7-methoxy-2-oxochromen-6-yl)oxybutanoic acid
CID 54430844
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
5-(5-ethyl-2-methoxyanilino)pentanoic acid
CID 115218873
4-[5-[3-[[6-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-2-pyridinyl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 156750585
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid (CID 175463375) is 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid is COc1cc2[se]c(C(=O)CCC(=O)O)cc2cc1NCCCOc1cc2cc(C(=O)CCC(=O)O)[se]c2cc1OC.
What is the InChIKey of 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid?
The InChIKey is WROWVXLVFFPVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO9Se2/c1-37-21-14-24-16(12-26(40-24)19(31)4-6-28(33)34)10-18(21)30-8-3-9-39-23-11-17-13-27(20(32)5-7-29(35)36)41-25(17)15-22(23)38-2/h10-15,30H,3-9H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid has a molecular weight of 693.47 g/mol, XLogP of 4.10, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propylamino]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175463375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).