(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide

C34H61N3O11S — CID 159508901

IUPAC(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide
SMILESCCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)CC(SC[C@H](CC(=O)CCCN(C)C)C(=O)NC)C1=O
InChIInChI=1S/C34H61N3O11S/c1-5-13-43-15-17-45-19-21-47-23-24-48-22-20-46-18-16-44-14-7-9-29(38)10-12-37-32(40)26-31(34(37)42)49-27-28(33(41)35-2)25-30(39)8-6-11-36(3)4/h28,31H,5-27H2,1-4H3,(H,35,41)/t28-,31?/m0/s1
InChIKeyJVXWHYBZVOEKJJ-NPHAVVRNSA-N
MW719.94 g/mol
LogP1.76
Rot. Bonds34

About (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide

(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide (PubChem CID 159508901) has the molecular formula C34H61N3O11S and a molecular weight of 719.94 g/mol. Its IUPAC name is (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide
PubChem CID159508901
Molecular FormulaC34H61N3O11S
Molecular Weight719.94 g/mol
Exact Mass719.40
IUPAC Name(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide
SMILESCCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)CC(SC[C@H](CC(=O)CCCN(C)C)C(=O)NC)C1=O
InChIInChI=1S/C34H61N3O11S/c1-5-13-43-15-17-45-19-21-47-23-24-48-22-20-46-18-16-44-14-7-9-29(38)10-12-37-32(40)26-31(34(37)42)49-27-28(33(41)35-2)25-30(39)8-6-11-36(3)4/h28,31H,5-27H2,1-4H3,(H,35,41)/t28-,31?/m0/s1
InChIKeyJVXWHYBZVOEKJJ-NPHAVVRNSA-N
XLogP1.76
TPSA159.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.94
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide with MolForge

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Related Compounds

8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
CID 58071238
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
CID 58241713
CID 58241713
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
CID 157386635
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
(5R)-5-acetamido-6-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[(2R)-1-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-[[(2R)-1-[1-[3-(2-methoxyethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3,6-dioxoheptan-2-yl]amino]-3,6-dioxohexan-2-yl]-4-oxohexanamide;N-[(3S)-2,5-dioxoheptan-3-yl]-3-[2-[2-[2-(5-methoxy-4-oxopentoxy)ethoxy]ethoxy]ethoxy]propanamide;4-methoxybutan-2-one;5-methoxy-1-(3-oxobutylsulfanyl)pentan-2-one;(2S)-2-(3-methoxy-2-oxopropyl)-N'-methyl-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]butanediamide
CID 158133370
methyl [4-[2-[3-[3-[2-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]butanoylamino]methyl hydrogen phosphate
CID 157225926
N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
CID 162257671

Frequently Asked Questions

What is the IUPAC name of (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide?
The IUPAC name of (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide (CID 159508901) is (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide.
What is the SMILES notation for (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide?
The canonical SMILES for (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide is CCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)CC(SC[C@H](CC(=O)CCCN(C)C)C(=O)NC)C1=O.
What is the InChIKey of (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide?
The InChIKey is JVXWHYBZVOEKJJ-NPHAVVRNSA-N. The full InChI is InChI=1S/C34H61N3O11S/c1-5-13-43-15-17-45-19-21-47-23-24-48-22-20-46-18-16-44-14-7-9-29(38)10-12-37-32(40)26-31(34(37)42)49-27-28(33(41)35-2)25-30(39)8-6-11-36(3)4/h28,31H,5-27H2,1-4H3,(H,35,41)/t28-,31?/m0/s1.
What are the key properties of (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide?
(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide has a molecular weight of 719.94 g/mol, XLogP of 1.76, 34 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide is sourced from PubChem (CID 159508901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).