4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

C31H39N3O10 — CID 174242421

IUPAC4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
SMILESCCOC(=O)CCNC(=O)N1Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN(C(=O)CCC(=O)O)C4)cc2C1
InChIInChI=1S/C31H39N3O10/c1-4-42-30(38)8-9-32-31(39)34-18-21-13-25(41-3)27(15-23(21)19-34)44-11-5-10-43-26-14-22-17-33(28(35)6-7-29(36)37)16-20(22)12-24(26)40-2/h12-15H,4-11,16-19H2,1-3H3,(H,32,39)(H,36,37)
InChIKeyPCSNLFPPRMLOTQ-UHFFFAOYSA-N
MW613.66 g/mol
LogP3.24
Rot. Bonds15

About 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (PubChem CID 174242421) has the molecular formula C31H39N3O10 and a molecular weight of 613.66 g/mol. Its IUPAC name is 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
PubChem CID174242421
Molecular FormulaC31H39N3O10
Molecular Weight613.66 g/mol
Exact Mass613.26
IUPAC Name4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
SMILESCCOC(=O)CCNC(=O)N1Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN(C(=O)CCC(=O)O)C4)cc2C1
InChIInChI=1S/C31H39N3O10/c1-4-42-30(38)8-9-32-31(39)34-18-21-13-25(41-3)27(15-23(21)19-34)44-11-5-10-43-26-14-22-17-33(28(35)6-7-29(36)37)16-20(22)12-24(26)40-2/h12-15H,4-11,16-19H2,1-3H3,(H,32,39)(H,36,37)
InChIKeyPCSNLFPPRMLOTQ-UHFFFAOYSA-N
XLogP3.24
TPSA153.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.66
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
ethyl 4-[5-[3-[[4-chloro-6-methoxy-2-(4-oxobutanoyl)-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
CID 167241322
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
4-[2-[3-[[6-(3-carboxypropanoyl)-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-oxobutanoic acid
CID 170563969
3-O-[2-[[12,19-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]ethyl] 1-O-ethyl propanedioate
CID 100938271
4-[5-[3-[[2-(3-carboxypropanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 174228653
4-[5-[3-[[2-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-4-oxobutanoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 177094432
4-[5-[3-[[6-(3-carboxypropanoyl)-2-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 171422944
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-ethyl-1,3-dihydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 174242331
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
N-(ethoxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10756207
methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (CID 174242421) is 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is CCOC(=O)CCNC(=O)N1Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN(C(=O)CCC(=O)O)C4)cc2C1.
What is the InChIKey of 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
The InChIKey is PCSNLFPPRMLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O10/c1-4-42-30(38)8-9-32-31(39)34-18-21-13-25(41-3)27(15-23(21)19-34)44-11-5-10-43-26-14-22-17-33(28(35)6-7-29(36)37)16-20(22)12-24(26)40-2/h12-15H,4-11,16-19H2,1-3H3,(H,32,39)(H,36,37).
What are the key properties of 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?
4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid has a molecular weight of 613.66 g/mol, XLogP of 3.24, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 174242421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).