2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide

C29H50N4O8S — CID 170738789

IUPAC2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide
SMILESCSC1CC(=O)N(C(C)CC(C)C(=O)NCCC(C)(C)OCCC(C)(C)OCCC(=O)NCC(=O)NCC(C)=O)C1=O
InChIInChI=1S/C29H50N4O8S/c1-19(15-20(2)33-25(37)16-22(42-8)27(33)39)26(38)30-12-10-28(4,5)41-14-11-29(6,7)40-13-9-23(35)32-18-24(36)31-17-21(3)34/h19-20,22H,9-18H2,1-8H3,(H,30,38)(H,31,36)(H,32,35)
InChIKeyPJCLXVVGCAIWAI-UHFFFAOYSA-N
MW614.81 g/mol
LogP1.59
Rot. Bonds20

About 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide

2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide (PubChem CID 170738789) has the molecular formula C29H50N4O8S and a molecular weight of 614.81 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide
PubChem CID170738789
Molecular FormulaC29H50N4O8S
Molecular Weight614.81 g/mol
Exact Mass614.33
IUPAC Name2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide
SMILESCSC1CC(=O)N(C(C)CC(C)C(=O)NCCC(C)(C)OCCC(C)(C)OCCC(=O)NCC(=O)NCC(C)=O)C1=O
InChIInChI=1S/C29H50N4O8S/c1-19(15-20(2)33-25(37)16-22(42-8)27(33)39)26(38)30-12-10-28(4,5)41-14-11-29(6,7)40-13-9-23(35)32-18-24(36)31-17-21(3)34/h19-20,22H,9-18H2,1-8H3,(H,30,38)(H,31,36)(H,32,35)
InChIKeyPJCLXVVGCAIWAI-UHFFFAOYSA-N
XLogP1.59
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.81
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
The IUPAC name of 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide (CID 170738789) is 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
The canonical SMILES for 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide is CSC1CC(=O)N(C(C)CC(C)C(=O)NCCC(C)(C)OCCC(C)(C)OCCC(=O)NCC(=O)NCC(C)=O)C1=O.
What is the InChIKey of 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
The InChIKey is PJCLXVVGCAIWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O8S/c1-19(15-20(2)33-25(37)16-22(42-8)27(33)39)26(38)30-12-10-28(4,5)41-14-11-29(6,7)40-13-9-23(35)32-18-24(36)31-17-21(3)34/h19-20,22H,9-18H2,1-8H3,(H,30,38)(H,31,36)(H,32,35).
What are the key properties of 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide?
2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide has a molecular weight of 614.81 g/mol, XLogP of 1.59, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-3-[3-methyl-3-[3-oxo-3-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]propoxy]butoxy]butyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanamide is sourced from PubChem (CID 170738789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).