tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate

C48H62N4O7 — CID 102420266

IUPACtert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate
SMILESC[C@@H](c1ccccc1)N(CCC(=O)N(CCOCc1ccccc1)CC(=O)N(CCC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1)C(=O)CNCCOCc1ccccc1
InChIInChI=1S/C48H62N4O7/c1-38(42-22-14-8-15-23-42)51(45(54)34-49-28-32-57-36-40-18-10-6-11-19-40)29-26-44(53)50(31-33-58-37-41-20-12-7-13-21-41)35-46(55)52(30-27-47(56)59-48(3,4)5)39(2)43-24-16-9-17-25-43/h6-25,38-39,49H,26-37H2,1-5H3/t38-,39-/m0/s1
InChIKeyBKIUEYIGSVDNQG-YDAXCOIMSA-N
MW807.05 g/mol
LogP7.14
Rot. Bonds24

About tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate

tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate (PubChem CID 102420266) has the molecular formula C48H62N4O7 and a molecular weight of 807.05 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate
PubChem CID102420266
Molecular FormulaC48H62N4O7
Molecular Weight807.05 g/mol
Exact Mass806.46
IUPAC Nametert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate
SMILESC[C@@H](c1ccccc1)N(CCC(=O)N(CCOCc1ccccc1)CC(=O)N(CCC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1)C(=O)CNCCOCc1ccccc1
InChIInChI=1S/C48H62N4O7/c1-38(42-22-14-8-15-23-42)51(45(54)34-49-28-32-57-36-40-18-10-6-11-19-40)29-26-44(53)50(31-33-58-37-41-20-12-7-13-21-41)35-46(55)52(30-27-47(56)59-48(3,4)5)39(2)43-24-16-9-17-25-43/h6-25,38-39,49H,26-37H2,1-5H3/t38-,39-/m0/s1
InChIKeyBKIUEYIGSVDNQG-YDAXCOIMSA-N
XLogP7.14
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]-[3-[[(1S)-1-phenylethyl]-[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoate
CID 56955505
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate (CID 102420266) is tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate is C[C@@H](c1ccccc1)N(CCC(=O)N(CCOCc1ccccc1)CC(=O)N(CCC(=O)OC(C)(C)C)[C@@H](C)c1ccccc1)C(=O)CNCCOCc1ccccc1.
What is the InChIKey of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate?
The InChIKey is BKIUEYIGSVDNQG-YDAXCOIMSA-N. The full InChI is InChI=1S/C48H62N4O7/c1-38(42-22-14-8-15-23-42)51(45(54)34-49-28-32-57-36-40-18-10-6-11-19-40)29-26-44(53)50(31-33-58-37-41-20-12-7-13-21-41)35-46(55)52(30-27-47(56)59-48(3,4)5)39(2)43-24-16-9-17-25-43/h6-25,38-39,49H,26-37H2,1-5H3/t38-,39-/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate?
tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate has a molecular weight of 807.05 g/mol, XLogP of 7.14, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-phenylethyl]-[2-[3-[[(1S)-1-phenylethyl]-[2-(2-phenylmethoxyethylamino)acetyl]amino]propanoyl-(2-phenylmethoxyethyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 102420266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).