4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C27H50N4O9S2 — CID 167363517

IUPAC4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(C)SCC(=O)NCCC[C@H](NC(=O)CSC(C)C)C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)O
InChIInChI=1S/C27H50N4O9S2/c1-20(2)41-18-24(33)28-9-5-6-22(31-25(34)19-42-21(3)4)27(37)30-11-13-39-15-17-40-16-14-38-12-10-29-23(32)7-8-26(35)36/h20-22H,5-19H2,1-4H3,(H,28,33)(H,29,32)(H,30,37)(H,31,34)(H,35,36)/t22-/m0/s1
InChIKeyZCSGUPKBOTVVBX-QFIPXVFZSA-N
MW638.85 g/mol
LogP0.80
Rot. Bonds27

About 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 167363517) has the molecular formula C27H50N4O9S2 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID167363517
Molecular FormulaC27H50N4O9S2
Molecular Weight638.85 g/mol
Exact Mass638.30
IUPAC Name4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(C)SCC(=O)NCCC[C@H](NC(=O)CSC(C)C)C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)O
InChIInChI=1S/C27H50N4O9S2/c1-20(2)41-18-24(33)28-9-5-6-22(31-25(34)19-42-21(3)4)27(37)30-11-13-39-15-17-40-16-14-38-12-10-29-23(32)7-8-26(35)36/h20-22H,5-19H2,1-4H3,(H,28,33)(H,29,32)(H,30,37)(H,31,34)(H,35,36)/t22-/m0/s1
InChIKeyZCSGUPKBOTVVBX-QFIPXVFZSA-N
XLogP0.80
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 167363517) is 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is CC(C)SCC(=O)NCCC[C@H](NC(=O)CSC(C)C)C(=O)NCCOCCOCCOCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is ZCSGUPKBOTVVBX-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H50N4O9S2/c1-20(2)41-18-24(33)28-9-5-6-22(31-25(34)19-42-21(3)4)27(37)30-11-13-39-15-17-40-16-14-38-12-10-29-23(32)7-8-26(35)36/h20-22H,5-19H2,1-4H3,(H,28,33)(H,29,32)(H,30,37)(H,31,34)(H,35,36)/t22-/m0/s1.
What are the key properties of 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 638.85 g/mol, XLogP of 0.80, 27 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[[(2S)-2,5-bis[(2-propan-2-ylsulfanylacetyl)amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167363517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).