[4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide

C28H51N5O8S2 — CID 145279266

IUPAC[4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide
SMILESCC(C)CC(=O)NCCNC(=O)C(C)(C)CC(C)SC(=O)O.CNC(CSC1CC(=O)N(C(C)(C)CCO)C1=O)C(N)=O
InChIInChI=1S/C15H28N2O4S.C13H23N3O4S/c1-10(2)8-12(18)16-6-7-17-13(19)15(4,5)9-11(3)22-14(20)21;1-13(2,4-5-17)16-10(18)6-9(12(16)20)21-7-8(15-3)11(14)19/h10-11H,6-9H2,1-5H3,(H,16,18)(H,17,19)(H,20,21);8-9,15,17H,4-7H2,1-3H3,(H2,14,19)
InChIKeyNTRARAPZNXQQMP-UHFFFAOYSA-N
MW649.88 g/mol
LogP1.56
Rot. Bonds17

About [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide

[4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide (PubChem CID 145279266) has the molecular formula C28H51N5O8S2 and a molecular weight of 649.88 g/mol. Its IUPAC name is [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide.

Molecular Properties

Compound Name[4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide
PubChem CID145279266
Molecular FormulaC28H51N5O8S2
Molecular Weight649.88 g/mol
Exact Mass649.32
IUPAC Name[4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide
SMILESCC(C)CC(=O)NCCNC(=O)C(C)(C)CC(C)SC(=O)O.CNC(CSC1CC(=O)N(C(C)(C)CCO)C1=O)C(N)=O
InChIInChI=1S/C15H28N2O4S.C13H23N3O4S/c1-10(2)8-12(18)16-6-7-17-13(19)15(4,5)9-11(3)22-14(20)21;1-13(2,4-5-17)16-10(18)6-9(12(16)20)21-7-8(15-3)11(14)19/h10-11H,6-9H2,1-5H3,(H,16,18)(H,17,19)(H,20,21);8-9,15,17H,4-7H2,1-3H3,(H2,14,19)
InChIKeyNTRARAPZNXQQMP-UHFFFAOYSA-N
XLogP1.56
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.88
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
21-[[2-[2-[2-[2-[2-[2-[2-[3-[3-amino-2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-oxohenicosanoic acid
CID 159378256
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
4-[3-(2-hydrazinyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 143938618
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856
N-[1-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropan-2-yl]acetamide;formamide
CID 145189441
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
CID 70794476
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
2,2,4-trimethyl-N-[4-(methylamino)-5-oxohexyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide
CID 148750108
2,2,4-trimethyl-N-[5-(methylamino)-6-oxoheptyl]-4-(1-methyliodanuidyl-2,5-dioxopyrrolidin-3-yl)sulfanylpentanamide
CID 163495761
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide?
The IUPAC name of [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide (CID 145279266) is [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide.
What is the SMILES notation for [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide?
The canonical SMILES for [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide is CC(C)CC(=O)NCCNC(=O)C(C)(C)CC(C)SC(=O)O.CNC(CSC1CC(=O)N(C(C)(C)CCO)C1=O)C(N)=O.
What is the InChIKey of [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide?
The InChIKey is NTRARAPZNXQQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S.C13H23N3O4S/c1-10(2)8-12(18)16-6-7-17-13(19)15(4,5)9-11(3)22-14(20)21;1-13(2,4-5-17)16-10(18)6-9(12(16)20)21-7-8(15-3)11(14)19/h10-11H,6-9H2,1-5H3,(H,16,18)(H,17,19)(H,20,21);8-9,15,17H,4-7H2,1-3H3,(H2,14,19).
What are the key properties of [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide?
[4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide has a molecular weight of 649.88 g/mol, XLogP of 1.56, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-5-[2-(3-methylbutanoylamino)ethylamino]-5-oxopentan-2-yl]sulfanylformic acid;3-[1-(4-hydroxy-2-methylbutan-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-(methylamino)propanamide is sourced from PubChem (CID 145279266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).