tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

C33H60N4O12 — CID 155257536

IUPACtert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCC(=O)NC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C33H60N4O12/c1-22(2)28(36-24(4)38)31(43)37-25(21-27(40)49-33(8,9)10)30(42)35-23(3)29(41)34-12-14-45-16-18-47-20-19-46-17-15-44-13-11-26(39)48-32(5,6)7/h22-23,25,28H,11-21H2,1-10H3,(H,34,41)(H,35,42)(H,36,38)(H,37,43)/t23-,25?,28?/m0/s1
InChIKeyMECDQVXMZOMVJB-NTRJEVEDSA-N
MW704.86 g/mol
LogP0.78
Rot. Bonds24

About tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 155257536) has the molecular formula C33H60N4O12 and a molecular weight of 704.86 g/mol. Its IUPAC name is tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
PubChem CID155257536
Molecular FormulaC33H60N4O12
Molecular Weight704.86 g/mol
Exact Mass704.42
IUPAC Nametert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
SMILESCC(=O)NC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C33H60N4O12/c1-22(2)28(36-24(4)38)31(43)37-25(21-27(40)49-33(8,9)10)30(42)35-23(3)29(41)34-12-14-45-16-18-47-20-19-46-17-15-44-13-11-26(39)48-32(5,6)7/h22-23,25,28H,11-21H2,1-10H3,(H,34,41)(H,35,42)(H,36,38)(H,37,43)/t23-,25?,28?/m0/s1
InChIKeyMECDQVXMZOMVJB-NTRJEVEDSA-N
XLogP0.78
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 155257536) is tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is CC(=O)NC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCOCCOCCOCCOCCC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is MECDQVXMZOMVJB-NTRJEVEDSA-N. The full InChI is InChI=1S/C33H60N4O12/c1-22(2)28(36-24(4)38)31(43)37-25(21-27(40)49-33(8,9)10)30(42)35-23(3)29(41)34-12-14-45-16-18-47-20-19-46-17-15-44-13-11-26(39)48-32(5,6)7/h22-23,25,28H,11-21H2,1-10H3,(H,34,41)(H,35,42)(H,36,38)(H,37,43)/t23-,25?,28?/m0/s1.
What are the key properties of tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate?
tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 704.86 g/mol, XLogP of 0.78, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-acetamido-3-methylbutanoyl)amino]-4-[[(2S)-1-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 155257536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).