2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide

C28H45N5O9S — CID 178007847

IUPAC2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide
SMILESCC(C)C(=O)C(N)CSC(CC(=O)NCCOC1CC(=O)N(C(C)C)C1=O)C(=O)NCCOC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C28H45N5O9S/c1-15(2)25(37)18(29)14-43-21(26(38)31-8-10-42-20-12-24(36)33(17(5)6)28(20)40)13-22(34)30-7-9-41-19-11-23(35)32(16(3)4)27(19)39/h15-21H,7-14,29H2,1-6H3,(H,30,34)(H,31,38)
InChIKeyXJNKXWTUGLGWGO-UHFFFAOYSA-N
MW627.76 g/mol
LogP-0.63
Rot. Bonds18

About 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide

2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide (PubChem CID 178007847) has the molecular formula C28H45N5O9S and a molecular weight of 627.76 g/mol. Its IUPAC name is 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide.

Molecular Properties

Compound Name2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide
PubChem CID178007847
Molecular FormulaC28H45N5O9S
Molecular Weight627.76 g/mol
Exact Mass627.29
IUPAC Name2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide
SMILESCC(C)C(=O)C(N)CSC(CC(=O)NCCOC1CC(=O)N(C(C)C)C1=O)C(=O)NCCOC1CC(=O)N(C(C)C)C1=O
InChIInChI=1S/C28H45N5O9S/c1-15(2)25(37)18(29)14-43-21(26(38)31-8-10-42-20-12-24(36)33(17(5)6)28(20)40)13-22(34)30-7-9-41-19-11-23(35)32(16(3)4)27(19)39/h15-21H,7-14,29H2,1-6H3,(H,30,34)(H,31,38)
InChIKeyXJNKXWTUGLGWGO-UHFFFAOYSA-N
XLogP-0.63
TPSA194.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide?
The IUPAC name of 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide (CID 178007847) is 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide.
What is the SMILES notation for 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide?
The canonical SMILES for 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide is CC(C)C(=O)C(N)CSC(CC(=O)NCCOC1CC(=O)N(C(C)C)C1=O)C(=O)NCCOC1CC(=O)N(C(C)C)C1=O.
What is the InChIKey of 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide?
The InChIKey is XJNKXWTUGLGWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O9S/c1-15(2)25(37)18(29)14-43-21(26(38)31-8-10-42-20-12-24(36)33(17(5)6)28(20)40)13-22(34)30-7-9-41-19-11-23(35)32(16(3)4)27(19)39/h15-21H,7-14,29H2,1-6H3,(H,30,34)(H,31,38).
What are the key properties of 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide?
2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide has a molecular weight of 627.76 g/mol, XLogP of -0.63, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methyl-3-oxopentyl)sulfanyl-N,N'-bis[2-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)oxyethyl]butanediamide is sourced from PubChem (CID 178007847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).