1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane

C32H50N4O10 — CID 178093800

IUPAC1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
SMILESCC.COc1cc(C(C)OC(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCNC(=O)CCCCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C30H44N4O10.C2H6/c1-19(2)22-17-29(38)33(30(22)39)14-8-6-7-10-27(36)31-12-13-32-28(37)11-9-15-43-26-18-24(34(40)41)23(16-25(26)42-5)20(3)44-21(4)35;1-2/h16,18-20,22H,6-15,17H2,1-5H3,(H,31,36)(H,32,37);1-2H3
InChIKeyLLYIQWYMHCKXMT-UHFFFAOYSA-N
MW650.77 g/mol
LogP4.24
Rot. Bonds19

About 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane

1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane (PubChem CID 178093800) has the molecular formula C32H50N4O10 and a molecular weight of 650.77 g/mol. Its IUPAC name is 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane.

Molecular Properties

Compound Name1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
PubChem CID178093800
Molecular FormulaC32H50N4O10
Molecular Weight650.77 g/mol
Exact Mass650.35
IUPAC Name1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
SMILESCC.COc1cc(C(C)OC(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCNC(=O)CCCCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C30H44N4O10.C2H6/c1-19(2)22-17-29(38)33(30(22)39)14-8-6-7-10-27(36)31-12-13-32-28(37)11-9-15-43-26-18-24(34(40)41)23(16-25(26)42-5)20(3)44-21(4)35;1-2/h16,18-20,22H,6-15,17H2,1-5H3,(H,31,36)(H,32,37);1-2H3
InChIKeyLLYIQWYMHCKXMT-UHFFFAOYSA-N
XLogP4.24
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.77
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxycarbonyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 122593375
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate
CID 102108512
18-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethylamino]-18-oxooctadecanoic acid
CID 164802056
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
1-butan-2-yl-4,5-dimethoxy-2-methylbenzene;methane;1-(1-methoxyethyl)-2-methylbenzene;1-[3-(1-methoxyethyl)-4-methylphenyl]-8-(methylamino)octan-3-one;2-(1-methoxyethyl)-1-methyl-4-propylbenzene;N-[[3-(1-methoxyethyl)-4-nitrophenyl]methyl]-18-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-8-oxooctadecanamide;5-(2-methoxy-5-nitro-4-propan-2-ylphenoxy)pentan-2-one
CID 160516550
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 11157976
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane?
The IUPAC name of 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane (CID 178093800) is 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane.
What is the SMILES notation for 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane?
The canonical SMILES for 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane is CC.COc1cc(C(C)OC(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCNC(=O)CCCCCN1C(=O)CC(C(C)C)C1=O.
What is the InChIKey of 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane?
The InChIKey is LLYIQWYMHCKXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O10.C2H6/c1-19(2)22-17-29(38)33(30(22)39)14-8-6-7-10-27(36)31-12-13-32-28(37)11-9-15-43-26-18-24(34(40)41)23(16-25(26)42-5)20(3)44-21(4)35;1-2/h16,18-20,22H,6-15,17H2,1-5H3,(H,31,36)(H,32,37);1-2H3.
What are the key properties of 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane?
1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane has a molecular weight of 650.77 g/mol, XLogP of 4.24, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane is sourced from PubChem (CID 178093800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).