2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid

C31H62BrN7O11 — CID 88510835

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCN(CCN(CC(=O)O)CC(CCO)N(CC)CC(=O)NCCOCCO)CC(=O)NCCOCCO
InChIInChI=1S/C24H49N5O9.C7H13BrN2O2/c1-3-27(18-22(33)25-6-13-37-15-11-31)8-9-28(20-24(35)36)17-21(5-10-30)29(4-2)19-23(34)26-7-14-38-16-12-32;1-3-7(8,4-2)5(11)10-6(9)12/h21,30-32H,3-20H2,1-2H3,(H,25,33)(H,26,34)(H,35,36);3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyITPJLZBSAMTJFL-UHFFFAOYSA-N
MW788.78 g/mol
LogP-1.85
Rot. Bonds29

About 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid

2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid (PubChem CID 88510835) has the molecular formula C31H62BrN7O11 and a molecular weight of 788.78 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid
PubChem CID88510835
Molecular FormulaC31H62BrN7O11
Molecular Weight788.78 g/mol
Exact Mass787.37
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid
SMILESCCC(Br)(CC)C(=O)NC(N)=O.CCN(CCN(CC(=O)O)CC(CCO)N(CC)CC(=O)NCCOCCO)CC(=O)NCCOCCO
InChIInChI=1S/C24H49N5O9.C7H13BrN2O2/c1-3-27(18-22(33)25-6-13-37-15-11-31)8-9-28(20-24(35)36)17-21(5-10-30)29(4-2)19-23(34)26-7-14-38-16-12-32;1-3-7(8,4-2)5(11)10-6(9)12/h21,30-32H,3-20H2,1-2H3,(H,25,33)(H,26,34)(H,35,36);3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyITPJLZBSAMTJFL-UHFFFAOYSA-N
XLogP-1.85
TPSA256.56 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 5-1.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid with MolForge

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Related Compounds

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CID 174027742
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2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
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2-bromo-N-carbamoyl-2-ethylbutanamide;ethane
CID 87656093
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CID 22943944
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CID 173440732
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2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylurea
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2-[ethyl(3-hydroxypropyl)amino]-N-(2-methoxyethyl)acetamide
CID 115666547
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 54867533

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid (CID 88510835) is 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid is CCC(Br)(CC)C(=O)NC(N)=O.CCN(CCN(CC(=O)O)CC(CCO)N(CC)CC(=O)NCCOCCO)CC(=O)NCCOCCO.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid?
The InChIKey is ITPJLZBSAMTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N5O9.C7H13BrN2O2/c1-3-27(18-22(33)25-6-13-37-15-11-31)8-9-28(20-24(35)36)17-21(5-10-30)29(4-2)19-23(34)26-7-14-38-16-12-32;1-3-7(8,4-2)5(11)10-6(9)12/h21,30-32H,3-20H2,1-2H3,(H,25,33)(H,26,34)(H,35,36);3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid?
2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid has a molecular weight of 788.78 g/mol, XLogP of -1.85, 29 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid is sourced from PubChem (CID 88510835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).