4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide

C29H30N2O8Se2 — CID 175904366

IUPAC4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide
SMILESCOc1cc2[se]c(C(=O)CCC(N)=O)cc2cc1OCCCOc1cc2cc(C(=O)CCC(N)=O)[se]c2cc1OC
InChIInChI=1S/C29H30N2O8Se2/c1-36-20-14-24-16(12-26(40-24)18(32)4-6-28(30)34)10-22(20)38-8-3-9-39-23-11-17-13-27(19(33)5-7-29(31)35)41-25(17)15-21(23)37-2/h10-15H,3-9H2,1-2H3,(H2,30,34)(H2,31,35)
InChIKeyAHIGUPQVGXCLAK-UHFFFAOYSA-N
MW692.48 g/mol
LogP2.87
Rot. Bonds16

About 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide

4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide (PubChem CID 175904366) has the molecular formula C29H30N2O8Se2 and a molecular weight of 692.48 g/mol. Its IUPAC name is 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide
PubChem CID175904366
Molecular FormulaC29H30N2O8Se2
Molecular Weight692.48 g/mol
Exact Mass694.03
IUPAC Name4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide
SMILESCOc1cc2[se]c(C(=O)CCC(N)=O)cc2cc1OCCCOc1cc2cc(C(=O)CCC(N)=O)[se]c2cc1OC
InChIInChI=1S/C29H30N2O8Se2/c1-36-20-14-24-16(12-26(40-24)18(32)4-6-28(30)34)10-22(20)38-8-3-9-39-23-11-17-13-27(19(33)5-7-29(31)35)41-25(17)15-21(23)37-2/h10-15H,3-9H2,1-2H3,(H2,30,34)(H2,31,35)
InChIKeyAHIGUPQVGXCLAK-UHFFFAOYSA-N
XLogP2.87
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
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-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide with MolForge

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Related Compounds

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
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
5-[5-(hydroxymethyl)-2-methoxyphenoxy]pentanamide
CID 114281672
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methoxyphenoxy]propanamide
CID 43330180
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
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
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide?
The IUPAC name of 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) is 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide is COc1cc2[se]c(C(=O)CCC(N)=O)cc2cc1OCCCOc1cc2cc(C(=O)CCC(N)=O)[se]c2cc1OC.
What is the InChIKey of 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide?
The InChIKey is AHIGUPQVGXCLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O8Se2/c1-36-20-14-24-16(12-26(40-24)18(32)4-6-28(30)34)10-22(20)38-8-3-9-39-23-11-17-13-27(19(33)5-7-29(31)35)41-25(17)15-21(23)37-2/h10-15H,3-9H2,1-2H3,(H2,30,34)(H2,31,35).
What are the key properties of 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide?
4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide has a molecular weight of 692.48 g/mol, XLogP of 2.87, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzoselenophen-5-yl]oxy]propoxy]-6-methoxy-1-benzoselenophen-2-yl]-4-oxobutanamide is sourced from PubChem (CID 175904366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).