14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid

About 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid

14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid (PubChem CID 149148398) has the molecular formula C32H57N3O12 and a molecular weight of 675.82 g/mol. Its IUPAC name is 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid.

Molecular Properties

Compound Name	14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
PubChem CID	149148398
Molecular Formula	C32H57N3O12
Molecular Weight	675.82 g/mol
Exact Mass	675.39
IUPAC Name	14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
SMILES	CC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChI	InChI=1S/C32H57N3O12/c1-26(36)24-46-22-20-44-19-17-34-29(38)15-14-27(32(42)43)35-30(39)25-47-23-21-45-18-16-33-28(37)12-10-8-6-4-2-3-5-7-9-11-13-31(40)41/h27H,2-25H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)/t27-/m0/s1
InChIKey	RLHUTXWSCYLFLM-MHZLTWQESA-N
XLogP	1.99
TPSA	215.89 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	34
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid (CID 149148398) is 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid is CC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

The InChIKey is RLHUTXWSCYLFLM-MHZLTWQESA-N. The full InChI is InChI=1S/C32H57N3O12/c1-26(36)24-46-22-20-44-19-17-34-29(38)15-14-27(32(42)43)35-30(39)25-47-23-21-45-18-16-33-28(37)12-10-8-6-4-2-3-5-7-9-11-13-31(40)41/h27H,2-25H2,1H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)/t27-/m0/s1.

What are the key properties of 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid?

14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid has a molecular weight of 675.82 g/mol, XLogP of 1.99, 34 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid is sourced from PubChem (CID 149148398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).