(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

About (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid

(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 145216291) has the molecular formula C28H54N4O9S and a molecular weight of 622.83 g/mol. Its IUPAC name is (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

Compound Name	(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
PubChem CID	145216291
Molecular Formula	C28H54N4O9S
Molecular Weight	622.83 g/mol
Exact Mass	622.36
IUPAC Name	(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid
SMILES	CC(C)CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CSCC(=O)NCCCN)C(=O)O
InChI	InChI=1S/C28H54N4O9S/c1-23(2)7-4-3-5-8-25(33)31-12-14-39-16-18-41-20-19-40-17-15-38-13-9-26(34)32-24(28(36)37)21-42-22-27(35)30-11-6-10-29/h23-24H,3-22,29H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)/t24-/m0/s1
InChIKey	IXZNUQHNCJCTHX-DEOSSOPVSA-N
XLogP	0.93
TPSA	187.54 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	30
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.83
LogP ≤ 5	0.93
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 (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The IUPAC name of (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 145216291) is (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The canonical SMILES for (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@@H](CSCC(=O)NCCCN)C(=O)O.

What is the InChIKey of (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

The InChIKey is IXZNUQHNCJCTHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H54N4O9S/c1-23(2)7-4-3-5-8-25(33)31-12-14-39-16-18-41-20-19-40-17-15-38-13-9-26(34)32-24(28(36)37)21-42-22-27(35)30-11-6-10-29/h23-24H,3-22,29H2,1-2H3,(H,30,35)(H,31,33)(H,32,34)(H,36,37)/t24-/m0/s1.

What are the key properties of (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid?

(2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 622.83 g/mol, XLogP of 0.93, 30 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-(3-aminopropylamino)-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-(7-methyloctanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 145216291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).