4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid

C34H37N3O7S — CID 18512103

IUPAC4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCCC(=O)O)c2)cc1
InChIInChI=1S/C34H37N3O7S/c1-25-31(36-45(2,41)42)13-7-14-32(25)37(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)44-30-12-6-11-29(21-30)43-24-33(38)35-20-8-15-34(39)40/h3-7,9-14,16-19,21,36H,8,15,20,22-24H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyNNGQDVVTNUAISS-UHFFFAOYSA-N
MW631.75 g/mol
LogP5.73
Rot. Bonds16

About 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid

4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid (PubChem CID 18512103) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid
PubChem CID18512103
Molecular FormulaC34H37N3O7S
Molecular Weight631.75 g/mol
Exact Mass631.24
IUPAC Name4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCCC(=O)O)c2)cc1
InChIInChI=1S/C34H37N3O7S/c1-25-31(36-45(2,41)42)13-7-14-32(25)37(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)44-30-12-6-11-29(21-30)43-24-33(38)35-20-8-15-34(39)40/h3-7,9-14,16-19,21,36H,8,15,20,22-24H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyNNGQDVVTNUAISS-UHFFFAOYSA-N
XLogP5.73
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid (CID 18512103) is 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)NCCCC(=O)O)c2)cc1.
What is the InChIKey of 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid?
The InChIKey is NNGQDVVTNUAISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-25-31(36-45(2,41)42)13-7-14-32(25)37(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)44-30-12-6-11-29(21-30)43-24-33(38)35-20-8-15-34(39)40/h3-7,9-14,16-19,21,36H,8,15,20,22-24H2,1-2H3,(H,35,38)(H,39,40).
What are the key properties of 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid?
4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid has a molecular weight of 631.75 g/mol, XLogP of 5.73, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]butanoic acid is sourced from PubChem (CID 18512103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).