2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide

C28H50N4O4S2 — CID 123708895

IUPAC2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
SMILESC=CC(=O)CN(CCN(CC(C)=O)CC(=O)C(C)(C)C)CC(=O)NCCSC1CCC1SCCNC(C)C
InChIInChI=1S/C28H50N4O4S2/c1-8-23(34)18-32(14-13-31(17-22(4)33)19-26(35)28(5,6)7)20-27(36)30-12-16-38-25-10-9-24(25)37-15-11-29-21(2)3/h8,21,24-25,29H,1,9-20H2,2-7H3,(H,30,36)
InChIKeyVVYLUKKASVNLKW-UHFFFAOYSA-N
MW570.87 g/mol
LogP2.66
Rot. Bonds21

About 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide

2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide (PubChem CID 123708895) has the molecular formula C28H50N4O4S2 and a molecular weight of 570.87 g/mol. Its IUPAC name is 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
PubChem CID123708895
Molecular FormulaC28H50N4O4S2
Molecular Weight570.87 g/mol
Exact Mass570.33
IUPAC Name2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide
SMILESC=CC(=O)CN(CCN(CC(C)=O)CC(=O)C(C)(C)C)CC(=O)NCCSC1CCC1SCCNC(C)C
InChIInChI=1S/C28H50N4O4S2/c1-8-23(34)18-32(14-13-31(17-22(4)33)19-26(35)28(5,6)7)20-27(36)30-12-16-38-25-10-9-24(25)37-15-11-29-21(2)3/h8,21,24-25,29H,1,9-20H2,2-7H3,(H,30,36)
InChIKeyVVYLUKKASVNLKW-UHFFFAOYSA-N
XLogP2.66
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide with MolForge

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Related Compounds

2-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-(2-oxopropyl)amino]acetic acid
CID 58960472
3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid
CID 58960487
3-methyl-N-[2-[2-[2-(3-methylbutanoylamino)ethylsulfanyl]cyclohexyl]sulfanylethyl]butanamide
CID 126736007
1-[2-[2-[bis(2-oxopropyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(2-oxopropyl)amino]-5-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylpentan-2-one
CID 157335822
2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide
CID 58005077
2-[2-[carboxymethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 147199567
2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate
CID 140731992
2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-N-ethylacetamide
CID 62029161
2-[2-oxopropyl(2-sulfanylethyl)amino]-N-propylacetamide
CID 20768518
2-cycloheptyl-N-[2-(propan-2-ylamino)ethyl]acetamide
CID 114458404
2-[2-(2,6-dioxomorpholin-4-yl)ethyl-(3-methyl-2-oxobutyl)amino]-N-[2-[[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]acetyl]amino]ethyl]acetamide
CID 161170878
2-[(3,3-dimethyl-2-oxobutyl)-propylamino]-N,N-dimethylacetamide
CID 62031688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
The IUPAC name of 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide (CID 123708895) is 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide.
What is the SMILES notation for 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
The canonical SMILES for 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide is C=CC(=O)CN(CCN(CC(C)=O)CC(=O)C(C)(C)C)CC(=O)NCCSC1CCC1SCCNC(C)C.
What is the InChIKey of 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
The InChIKey is VVYLUKKASVNLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O4S2/c1-8-23(34)18-32(14-13-31(17-22(4)33)19-26(35)28(5,6)7)20-27(36)30-12-16-38-25-10-9-24(25)37-15-11-29-21(2)3/h8,21,24-25,29H,1,9-20H2,2-7H3,(H,30,36).
What are the key properties of 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide?
2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide has a molecular weight of 570.87 g/mol, XLogP of 2.66, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxopropyl)amino]ethyl-(2-oxobut-3-enyl)amino]-N-[2-[2-[2-(propan-2-ylamino)ethylsulfanyl]cyclobutyl]sulfanylethyl]acetamide is sourced from PubChem (CID 123708895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).