N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C29H50N4O6S2 — CID 146507151

IUPACN-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(CC(C)(C)C)SSCCCNC(O)CCCCC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H50N4O6S2/c1-22(19-29(2,3)4)41-40-18-10-16-30-24(35)13-8-7-11-23(34)20-31-26(37)21-32-25(36)12-6-5-9-17-33-27(38)14-15-28(33)39/h14-15,22,24,30,35H,5-13,16-21H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyIMLQNRSLCUOWRL-UHFFFAOYSA-N
MW614.88 g/mol
LogP3.34
Rot. Bonds23

About N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 146507151) has the molecular formula C29H50N4O6S2 and a molecular weight of 614.88 g/mol. Its IUPAC name is N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID146507151
Molecular FormulaC29H50N4O6S2
Molecular Weight614.88 g/mol
Exact Mass614.32
IUPAC NameN-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(CC(C)(C)C)SSCCCNC(O)CCCCC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C29H50N4O6S2/c1-22(19-29(2,3)4)41-40-18-10-16-30-24(35)13-8-7-11-23(34)20-31-26(37)21-32-25(36)12-6-5-9-17-33-27(38)14-15-28(33)39/h14-15,22,24,30,35H,5-13,16-21H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyIMLQNRSLCUOWRL-UHFFFAOYSA-N
XLogP3.34
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.88
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate
CID 146507147
1-[4-[[5-(disulfanyl)-5-methylhexyl]amino]-4-hydroxybutyl]pyrrole-2,5-dione
CID 134403434
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-3-methyl-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 171416840
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 158577719
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
6-[[[2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 177003187
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide;ethene;molecular hydrogen
CID 171831175

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 146507151) is N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(CC(C)(C)C)SSCCCNC(O)CCCCC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is IMLQNRSLCUOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O6S2/c1-22(19-29(2,3)4)41-40-18-10-16-30-24(35)13-8-7-11-23(34)20-31-26(37)21-32-25(36)12-6-5-9-17-33-27(38)14-15-28(33)39/h14-15,22,24,30,35H,5-13,16-21H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 614.88 g/mol, XLogP of 3.34, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[3-(4,4-dimethylpentan-2-yldisulfanyl)propylamino]-7-hydroxy-2-oxoheptyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 146507151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).