4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

C40H46N4O8 — CID 167160179

IUPAC4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
SMILESCOc1nc(OC2CCc3c(-c4cccc5c4CCC5Oc4ccc(CNCCCC(=O)O)c(OC)n4)cccc32)ccc1CNCCCC(=O)O
InChIInChI=1S/C40H46N4O8/c1-49-39-25(23-41-21-5-11-37(45)46)13-19-35(43-39)51-33-17-15-29-27(7-3-9-31(29)33)28-8-4-10-32-30(28)16-18-34(32)52-36-20-14-26(40(44-36)50-2)24-42-22-6-12-38(47)48/h3-4,7-10,13-14,19-20,33-34,41-42H,5-6,11-12,15-18,21-24H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyVLTCYIGDQYEINE-UHFFFAOYSA-N
MW710.83 g/mol
LogP6.20
Rot. Bonds19

About 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (PubChem CID 167160179) has the molecular formula C40H46N4O8 and a molecular weight of 710.83 g/mol. Its IUPAC name is 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
PubChem CID167160179
Molecular FormulaC40H46N4O8
Molecular Weight710.83 g/mol
Exact Mass710.33
IUPAC Name4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
SMILESCOc1nc(OC2CCc3c(-c4cccc5c4CCC5Oc4ccc(CNCCCC(=O)O)c(OC)n4)cccc32)ccc1CNCCCC(=O)O
InChIInChI=1S/C40H46N4O8/c1-49-39-25(23-41-21-5-11-37(45)46)13-19-35(43-39)51-33-17-15-29-27(7-3-9-31(29)33)28-8-4-10-32-30(28)16-18-34(32)52-36-20-14-26(40(44-36)50-2)24-42-22-6-12-38(47)48/h3-4,7-10,13-14,19-20,33-34,41-42H,5-6,11-12,15-18,21-24H2,1-2H3,(H,45,46)(H,47,48)
InChIKeyVLTCYIGDQYEINE-UHFFFAOYSA-N
XLogP6.20
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The IUPAC name of 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (CID 167160179) is 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is COc1nc(OC2CCc3c(-c4cccc5c4CCC5Oc4ccc(CNCCCC(=O)O)c(OC)n4)cccc32)ccc1CNCCCC(=O)O.
What is the InChIKey of 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
The InChIKey is VLTCYIGDQYEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O8/c1-49-39-25(23-41-21-5-11-37(45)46)13-19-35(43-39)51-33-17-15-29-27(7-3-9-31(29)33)28-8-4-10-32-30(28)16-18-34(32)52-36-20-14-26(40(44-36)50-2)24-42-22-6-12-38(47)48/h3-4,7-10,13-14,19-20,33-34,41-42H,5-6,11-12,15-18,21-24H2,1-2H3,(H,45,46)(H,47,48).
What are the key properties of 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?
4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 710.83 g/mol, XLogP of 6.20, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-[1-[[5-[(3-carboxypropylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 167160179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).