N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide

C21H32N4O7 — CID 138599196

IUPACN-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide
SMILESCC1CC(=O)N(CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)CCCCC=O)C1=O
InChIInChI=1S/C21H32N4O7/c1-12-10-18(29)25(21(12)32)11-17(28)22-14(3)19(30)24-15(4)20(31)23-13(2)16(27)8-6-5-7-9-26/h9,12-15H,5-8,10-11H2,1-4H3,(H,22,28)(H,23,31)(H,24,30)
InChIKeyGDBRKUXJGYJWAG-UHFFFAOYSA-N
MW452.51 g/mol
LogP-0.78
Rot. Bonds13

About N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide

N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide (PubChem CID 138599196) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide
PubChem CID138599196
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC NameN-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide
SMILESCC1CC(=O)N(CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)CCCCC=O)C1=O
InChIInChI=1S/C21H32N4O7/c1-12-10-18(29)25(21(12)32)11-17(28)22-14(3)19(30)24-15(4)20(31)23-13(2)16(27)8-6-5-7-9-26/h9,12-15H,5-8,10-11H2,1-4H3,(H,22,28)(H,23,31)(H,24,30)
InChIKeyGDBRKUXJGYJWAG-UHFFFAOYSA-N
XLogP-0.78
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide?
The IUPAC name of N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide (CID 138599196) is N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide is CC1CC(=O)N(CC(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)CCCCC=O)C1=O.
What is the InChIKey of N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide?
The InChIKey is GDBRKUXJGYJWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-12-10-18(29)25(21(12)32)11-17(28)22-14(3)19(30)24-15(4)20(31)23-13(2)16(27)8-6-5-7-9-26/h9,12-15H,5-8,10-11H2,1-4H3,(H,22,28)(H,23,31)(H,24,30).
What are the key properties of N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide?
N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide has a molecular weight of 452.51 g/mol, XLogP of -0.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,8-dioxooctan-2-ylamino)-1-oxopropan-2-yl]-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 138599196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).