2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid

C30H46N4O6 — CID 171653883

IUPAC2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid
SMILESC=c1ccn(Cc2ccc(COCCOCCOCC(=O)O)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC
InChIInChI=1S/C30H46N4O6/c1-5-7-8-13-32-30(33-27(31)9-6-2)29-23(3)12-14-34(29)20-25-11-10-24(19-26(25)37-4)21-39-17-15-38-16-18-40-22-28(35)36/h10-12,14,19,32H,3,5-9,13,15-18,20-22H2,1-2,4H3,(H2,31,33)(H,35,36)/b30-29+
InChIKeyIHCVTOXAVJDZJP-QVIHXGFCSA-N
MW558.72 g/mol
LogP2.59
Rot. Bonds21

About 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid (PubChem CID 171653883) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid
PubChem CID171653883
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Name2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid
SMILESC=c1ccn(Cc2ccc(COCCOCCOCC(=O)O)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC
InChIInChI=1S/C30H46N4O6/c1-5-7-8-13-32-30(33-27(31)9-6-2)29-23(3)12-14-34(29)20-25-11-10-24(19-26(25)37-4)21-39-17-15-38-16-18-40-22-28(35)36/h10-12,14,19,32H,3,5-9,13,15-18,20-22H2,1-2,4H3,(H2,31,33)(H,35,36)/b30-29+
InChIKeyIHCVTOXAVJDZJP-QVIHXGFCSA-N
XLogP2.59
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid (CID 171653883) is 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid is C=c1ccn(Cc2ccc(COCCOCCOCC(=O)O)cc2OC)/c1=C(/N=C(/N)CCC)NCCCCC.
What is the InChIKey of 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is IHCVTOXAVJDZJP-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-5-7-8-13-32-30(33-27(31)9-6-2)29-23(3)12-14-34(29)20-25-11-10-24(19-26(25)37-4)21-39-17-15-38-16-18-40-22-28(35)36/h10-12,14,19,32H,3,5-9,13,15-18,20-22H2,1-2,4H3,(H2,31,33)(H,35,36)/b30-29+.
What are the key properties of 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 558.72 g/mol, XLogP of 2.59, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-[[(2E)-2-[[(E)-1-aminobutylideneamino]-(pentylamino)methylidene]-3-methylidenepyrrol-1-yl]methyl]-3-methoxyphenyl]methoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171653883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).