(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide

C23H38N4O8 — CID 144981797

IUPAC(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
SMILESCC(=O)CNC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(C)C1=O)C(C)C
InChIInChI=1S/C23H38N4O8/c1-15(2)21(22(32)25-14-17(4)28)26-19(30)6-9-34-11-12-35-10-7-24-18(29)5-8-27-20(31)13-16(3)23(27)33/h15-16,21H,5-14H2,1-4H3,(H,24,29)(H,25,32)(H,26,30)/t16?,21-/m0/s1
InChIKeyIJNIHTCFKZLKJQ-MRNPHLECSA-N
MW498.58 g/mol
LogP-0.84
Rot. Bonds17

About (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide

(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide (PubChem CID 144981797) has the molecular formula C23H38N4O8 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
PubChem CID144981797
Molecular FormulaC23H38N4O8
Molecular Weight498.58 g/mol
Exact Mass498.27
IUPAC Name(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide
SMILESCC(=O)CNC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(C)C1=O)C(C)C
InChIInChI=1S/C23H38N4O8/c1-15(2)21(22(32)25-14-17(4)28)26-19(30)6-9-34-11-12-35-10-7-24-18(29)5-8-27-20(31)13-16(3)23(27)33/h15-16,21H,5-14H2,1-4H3,(H,24,29)(H,25,32)(H,26,30)/t16?,21-/m0/s1
InChIKeyIJNIHTCFKZLKJQ-MRNPHLECSA-N
XLogP-0.84
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 178056500
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]propanamide
CID 121480755
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 170724310
2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 145101063
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 122549274
3-[4-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
CID 70959234
3-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 156842258
3-methyl-1-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pyrrolidine-2,5-dione
CID 71056162
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[4-[3-(2-methylhydrazinyl)-3-oxopropoxy]butan-2-yl]propanamide
CID 174277679
(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide
CID 134420868
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]butanoyl]amino]-N-[2-oxo-2-(3-oxobutylamino)ethyl]pentanamide
CID 178093760

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
The IUPAC name of (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide (CID 144981797) is (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
The canonical SMILES for (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide is CC(=O)CNC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(C)C1=O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
The InChIKey is IJNIHTCFKZLKJQ-MRNPHLECSA-N. The full InChI is InChI=1S/C23H38N4O8/c1-15(2)21(22(32)25-14-17(4)28)26-19(30)6-9-34-11-12-35-10-7-24-18(29)5-8-27-20(31)13-16(3)23(27)33/h15-16,21H,5-14H2,1-4H3,(H,24,29)(H,25,32)(H,26,30)/t16?,21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide?
(2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide has a molecular weight of 498.58 g/mol, XLogP of -0.84, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-(2-oxopropyl)butanamide is sourced from PubChem (CID 144981797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).