3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide

C23H34N6O9S2 — CID 90866067

About 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide

3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide (PubChem CID 90866067) has the molecular formula C23H34N6O9S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide
• PubChem CID: 90866067
• Molecular Formula: C23H34N6O9S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.18
• IUPAC Name: 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide
• SMILES: O=CNCCSc1cc(O)n(CCC(=O)NCC(O)CNC(=O)CCn2c(O)cc(SCCNC=O)c2O)c1O
• InChI: InChI=1S/C23H34N6O9S2/c30-13-24-3-7-39-16-9-20(35)28(22(16)37)5-1-18(33)26-11-15(32)12-27-19(34)2-6-29-21(36)10-17(23(29)38)40-8-4-25-14-31/h9-10,13-15,32,35-38H,1-8,11-12H2,(H,24,30)(H,25,31)(H,26,33)(H,27,34)
• InChIKey: IAQOCFVELCWKGW-UHFFFAOYSA-N
• XLogP: -1.14
• TPSA: 227.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide?

The IUPAC name of 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide (CID 90866067) is 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide.

What is the SMILES notation for 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide?

The canonical SMILES for 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide is O=CNCCSc1cc(O)n(CCC(=O)NCC(O)CNC(=O)CCn2c(O)cc(SCCNC=O)c2O)c1O.

What is the InChIKey of 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide?

The InChIKey is IAQOCFVELCWKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O9S2/c30-13-24-3-7-39-16-9-20(35)28(22(16)37)5-1-18(33)26-11-15(32)12-27-19(34)2-6-29-21(36)10-17(23(29)38)40-8-4-25-14-31/h9-10,13-15,32,35-38H,1-8,11-12H2,(H,24,30)(H,25,31)(H,26,33)(H,27,34).

What are the key properties of 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide?

3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide has a molecular weight of 602.69 g/mol, XLogP of -1.14, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]-N-[3-[3-[3-(2-formamidoethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-hydroxypropyl]propanamide is sourced from PubChem (CID 90866067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).