tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate

C35H47N3O11 — CID 155147781

IUPACtert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CC[C@H](NC(=O)CCOCCOCCOCCOCCN2C(=O)c3ccccc3C2=O)C(N)=O)cc1
InChIInChI=1S/C35H47N3O11/c1-35(2,3)49-31(40)24-48-26-11-8-25(9-12-26)10-13-29(32(36)41)37-30(39)14-16-44-18-20-46-22-23-47-21-19-45-17-15-38-33(42)27-6-4-5-7-28(27)34(38)43/h4-9,11-12,29H,10,13-24H2,1-3H3,(H2,36,41)(H,37,39)/t29-/m0/s1
InChIKeyDXPXKJIMEBHIFP-LJAQVGFWSA-N
MW685.77 g/mol
LogP2.06
Rot. Bonds23

About tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate

tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate (PubChem CID 155147781) has the molecular formula C35H47N3O11 and a molecular weight of 685.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate
PubChem CID155147781
Molecular FormulaC35H47N3O11
Molecular Weight685.77 g/mol
Exact Mass685.32
IUPAC Nametert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CC[C@H](NC(=O)CCOCCOCCOCCOCCN2C(=O)c3ccccc3C2=O)C(N)=O)cc1
InChIInChI=1S/C35H47N3O11/c1-35(2,3)49-31(40)24-48-26-11-8-25(9-12-26)10-13-29(32(36)41)37-30(39)14-16-44-18-20-46-22-23-47-21-19-45-17-15-38-33(42)27-6-4-5-7-28(27)34(38)43/h4-9,11-12,29H,10,13-24H2,1-3H3,(H2,36,41)(H,37,39)/t29-/m0/s1
InChIKeyDXPXKJIMEBHIFP-LJAQVGFWSA-N
XLogP2.06
TPSA182.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate (CID 155147781) is tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CC[C@H](NC(=O)CCOCCOCCOCCOCCN2C(=O)c3ccccc3C2=O)C(N)=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate?
The InChIKey is DXPXKJIMEBHIFP-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H47N3O11/c1-35(2,3)49-31(40)24-48-26-11-8-25(9-12-26)10-13-29(32(36)41)37-30(39)14-16-44-18-20-46-22-23-47-21-19-45-17-15-38-33(42)27-6-4-5-7-28(27)34(38)43/h4-9,11-12,29H,10,13-24H2,1-3H3,(H2,36,41)(H,37,39)/t29-/m0/s1.
What are the key properties of tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate?
tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate has a molecular weight of 685.77 g/mol, XLogP of 2.06, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3S)-4-amino-3-[3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutyl]phenoxy]acetate is sourced from PubChem (CID 155147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).