2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide

C22H38N6O7S — CID 123591936

About 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide

2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide (PubChem CID 123591936) has the molecular formula C22H38N6O7S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide.

Molecular Properties

• Compound Name: 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide
• PubChem CID: 123591936
• Molecular Formula: C22H38N6O7S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide
• SMILES: CCNC(=O)C(CCCCN)NC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NCCO)c1O
• InChI: InChI=1S/C22H38N6O7S/c1-3-24-20(33)15(6-4-5-8-23)27-18(31)7-10-28-19(32)12-17(22(28)35)36-13-16(26-14(2)30)21(34)25-9-11-29/h12,15-16,29,32,35H,3-11,13,23H2,1-2H3,(H,24,33)(H,25,34)(H,26,30)(H,27,31)
• InChIKey: GAKUIWJOOIAYEI-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 208.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide?

The IUPAC name of 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide (CID 123591936) is 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide.

What is the SMILES notation for 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide?

The canonical SMILES for 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide is CCNC(=O)C(CCCCN)NC(=O)CCn1c(O)cc(SCC(NC(C)=O)C(=O)NCCO)c1O.

What is the InChIKey of 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide?

The InChIKey is GAKUIWJOOIAYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O7S/c1-3-24-20(33)15(6-4-5-8-23)27-18(31)7-10-28-19(32)12-17(22(28)35)36-13-16(26-14(2)30)21(34)25-9-11-29/h12,15-16,29,32,35H,3-11,13,23H2,1-2H3,(H,24,33)(H,25,34)(H,26,30)(H,27,31).

What are the key properties of 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide?

2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide has a molecular weight of 530.65 g/mol, XLogP of -1.26, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-amino-N-ethylhexanamide is sourced from PubChem (CID 123591936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).