N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide

C28H43N3O9S — CID 174004637

IUPACN-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide
SMILESCSC1CC(=O)[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C28H43N3O9S/c1-41-23-20-22(32)21(28(23)37)6-2-3-7-24(33)29-11-4-14-38-16-18-40-19-17-39-15-5-12-30-25(34)10-13-31-26(35)8-9-27(31)36/h8-9,21,23H,2-7,10-20H2,1H3,(H,29,33)(H,30,34)/t21-,23?/m1/s1
InChIKeyZDVALSYUXAPEEE-FKHAVUOCSA-N
MW597.73 g/mol
LogP0.81
Rot. Bonds23

About N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide

N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide (PubChem CID 174004637) has the molecular formula C28H43N3O9S and a molecular weight of 597.73 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide
PubChem CID174004637
Molecular FormulaC28H43N3O9S
Molecular Weight597.73 g/mol
Exact Mass597.27
IUPAC NameN-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide
SMILESCSC1CC(=O)[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C28H43N3O9S/c1-41-23-20-22(32)21(28(23)37)6-2-3-7-24(33)29-11-4-14-38-16-18-40-19-17-39-15-5-12-30-25(34)10-13-31-26(35)8-9-27(31)36/h8-9,21,23H,2-7,10-20H2,1H3,(H,29,33)(H,30,34)/t21-,23?/m1/s1
InChIKeyZDVALSYUXAPEEE-FKHAVUOCSA-N
XLogP0.81
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.73
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide?
The IUPAC name of N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide (CID 174004637) is N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide.
What is the SMILES notation for N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide?
The canonical SMILES for N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide is CSC1CC(=O)[C@@H](CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)C=CC2=O)C1=O.
What is the InChIKey of N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide?
The InChIKey is ZDVALSYUXAPEEE-FKHAVUOCSA-N. The full InChI is InChI=1S/C28H43N3O9S/c1-41-23-20-22(32)21(28(23)37)6-2-3-7-24(33)29-11-4-14-38-16-18-40-19-17-39-15-5-12-30-25(34)10-13-31-26(35)8-9-27(31)36/h8-9,21,23H,2-7,10-20H2,1H3,(H,29,33)(H,30,34)/t21-,23?/m1/s1.
What are the key properties of N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide?
N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide has a molecular weight of 597.73 g/mol, XLogP of 0.81, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(1R)-3-methylsulfanyl-2,5-dioxocyclopentyl]pentanamide is sourced from PubChem (CID 174004637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).